1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene

C96H128ClF9N4O3 — CID 157393978

IUPAC1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene
SMILESC.CC1CCCCC1.CC1CCOCC1.CN1CCC(F)(F)CC1.CN1CCOCC1.COc1ccc(C)cc1.Cc1cc(F)cc(F)c1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/C8H7F3.C8H10O.C8H10.C7H7Cl.C7H6F2.2C7H7F.C7H14.C7H8.C6H11F2N.2C6H7N.C6H12O.C5H11NO.CH4/c1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-5-3-4-6-8(7)2;1-6-2-4-7(8)5-3-6;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;2*1-7-5-3-2-4-6-7;1-9-4-2-6(7,8)3-5-9;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;2*1-6-2-4-7-5-3-6;/h2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2*2-5H,1H3;7H,2-6H2,1H3;2-6H,1H3;2-5H2,1H3;2*2-5H,1H3;6H,2-5H2,1H3;2-5H2,1H3;1H4
InChIKeyBMISUBYMMZCMBC-UHFFFAOYSA-N
MW1592.54 g/mol
LogP27.24
Rot. Bonds1

About 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene

1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene (PubChem CID 157393978) has the molecular formula C96H128ClF9N4O3 and a molecular weight of 1592.54 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene
PubChem CID157393978
Molecular FormulaC96H128ClF9N4O3
Molecular Weight1592.54 g/mol
Exact Mass1590.95
IUPAC Name1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene
SMILESC.CC1CCCCC1.CC1CCOCC1.CN1CCC(F)(F)CC1.CN1CCOCC1.COc1ccc(C)cc1.Cc1cc(F)cc(F)c1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1cccnc1.Cc1ccncc1
InChIInChI=1S/C8H7F3.C8H10O.C8H10.C7H7Cl.C7H6F2.2C7H7F.C7H14.C7H8.C6H11F2N.2C6H7N.C6H12O.C5H11NO.CH4/c1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-5-3-4-6-8(7)2;1-6-2-4-7(8)5-3-6;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;2*1-7-5-3-2-4-6-7;1-9-4-2-6(7,8)3-5-9;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;2*1-6-2-4-7-5-3-6;/h2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2*2-5H,1H3;7H,2-6H2,1H3;2-6H,1H3;2-5H2,1H3;2*2-5H,1H3;6H,2-5H2,1H3;2-5H2,1H3;1H4
InChIKeyBMISUBYMMZCMBC-UHFFFAOYSA-N
XLogP27.24
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001592.54
LogP ≤ 527.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene with MolForge

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Related Compounds

2-Chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine
CID 88528373
(2S)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-N,N'-dimethyl-1,2-dipyridin-2-ylethane-1,2-diamine
CID 137423581
(2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine
CID 137423596
(2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
CID 137423627
(2R)-1,2-bis(4-chlorophenyl)-N,N'-bis[[1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]methyl]-1,2-dipyridin-2-ylethane-1,2-diamine
CID 137423662
(2S)-1,2-bis(4-chlorophenyl)-N,N'-dimethyl-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine
CID 137423670
CID 137423832
CID 137423832
CID 137423909
CID 137423909
1-Tert-butyl-4-chlorobenzene;4-tert-butyl-1,2-difluorobenzene;6-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene;methane
CID 157600585
5-Chloro-2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]pyridine
CID 157685296
1-Chloro-4-(3-methylbut-1-ynyl)benzene;1-chloro-4-(4-methylpent-1-ynyl)benzene;1,2-dichloro-4-(3-methylbut-1-ynyl)benzene;1,2-difluoro-4-(3-methylbut-1-ynyl)benzene;2-fluoro-1-methoxy-4-(3-methylbut-1-ynyl)benzene;1-fluoro-4-(3-methylbut-1-ynyl)benzene;1-fluoro-4-(4-methylpent-1-ynyl)benzene;methane;1-methoxy-4-(3-methylbut-1-ynyl)benzene;1-methoxy-4-(4-methylpent-1-ynyl)benzene;3-(3-methylbut-1-ynyl)pyridine;4-(3-methylbut-1-ynyl)pyridine;5-(3-methylbut-1-ynyl)-2-(trifluoromethyl)pyridine;2-methyl-5-(3-methylbut-1-ynyl)pyridine;4-methylpent-1-yne
CID 157695508
1-Tert-butyl-4-chlorobenzene;4-tert-butyl-1,2-difluorobenzene;6-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene
CID 157785793

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene?
The IUPAC name of 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene (CID 157393978) is 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene.
What is the SMILES notation for 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene?
The canonical SMILES for 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene is C.CC1CCCCC1.CC1CCOCC1.CN1CCC(F)(F)CC1.CN1CCOCC1.COc1ccc(C)cc1.Cc1cc(F)cc(F)c1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1cccnc1.Cc1ccncc1.
What is the InChIKey of 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene?
The InChIKey is BMISUBYMMZCMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C8H10O.C8H10.C7H7Cl.C7H6F2.2C7H7F.C7H14.C7H8.C6H11F2N.2C6H7N.C6H12O.C5H11NO.CH4/c1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-5-3-4-6-8(7)2;1-6-2-4-7(8)5-3-6;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;2*1-7-5-3-2-4-6-7;1-9-4-2-6(7,8)3-5-9;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;2*1-6-2-4-7-5-3-6;/h2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2*2-5H,1H3;7H,2-6H2,1H3;2-6H,1H3;2-5H2,1H3;2*2-5H,1H3;6H,2-5H2,1H3;2-5H2,1H3;1H4.
What are the key properties of 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene?
1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene has a molecular weight of 1592.54 g/mol, XLogP of 27.24, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;1,3-difluoro-5-methylbenzene;4,4-difluoro-1-methylpiperidine;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;methane;1-methoxy-4-methylbenzene;methylcyclohexane;4-methylmorpholine;4-methyloxane;3-methylpyridine;4-methylpyridine;1-methyl-4-(trifluoromethyl)benzene;toluene;1,2-xylene is sourced from PubChem (CID 157393978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).