1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene

C39H45F3O2 — CID 167686805

IUPAC1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene
SMILESCOc1cc(C)ccc1C.COc1ccc(C)cc1.Cc1cc(F)cc(F)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1
InChIInChI=1S/C9H12O.C8H10O.C8H10.C7H6F2.C7H7F/c1-7-4-5-8(2)9(6-7)10-3;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-5-2-6(8)4-7(9)3-5;1-6-3-2-4-7(8)5-6/h4-6H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;2-4H,1H3;2-5H,1H3
InChIKeyWIHIPRDWSPNIGO-UHFFFAOYSA-N
MW602.78 g/mol
LogP11.03
Rot. Bonds2

About 1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene

1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene (PubChem CID 167686805) has the molecular formula C39H45F3O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene
PubChem CID167686805
Molecular FormulaC39H45F3O2
Molecular Weight602.78 g/mol
Exact Mass602.34
IUPAC Name1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene
SMILESCOc1cc(C)ccc1C.COc1ccc(C)cc1.Cc1cc(F)cc(F)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1
InChIInChI=1S/C9H12O.C8H10O.C8H10.C7H6F2.C7H7F/c1-7-4-5-8(2)9(6-7)10-3;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-5-2-6(8)4-7(9)3-5;1-6-3-2-4-7(8)5-6/h4-6H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;2-4H,1H3;2-5H,1H3
InChIKeyWIHIPRDWSPNIGO-UHFFFAOYSA-N
XLogP11.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)
CID 161096823
2-(3-fluorophenyl)-6-methoxynaphthalene
CID 45156519
2-methoxy-6-(3-methoxy-4-methylphenyl)naphthalene
CID 57012474
1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;methane;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;2-methylnaphthalene;1-methyl-4-phenylbenzene;1-methyl-4-(trifluoromethyl)benzene;toluene;1,4-xylene
CID 162225439
ethane;1-fluoro-3-methylbenzene
CID 123790085
1-(113C)methoxy-4-methylbenzene
CID 166176950
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528
1,5-difluoro-2,3-dimethylbenzene;1,3-dimethoxy-2,5-dimethylbenzene;1,3-dimethoxy-2-methylbenzene;1-fluoro-2,3,5-trimethylbenzene;1-methoxy-2,3-dimethylbenzene;4-methoxy-1,2-dimethylbenzene;1-methoxy-2,3,5-trimethylbenzene;5-methoxy-1,2,3-trimethylbenzene
CID 158671068
bis(tert-butylbenzene);1-tert-butyl-3-fluoro-5-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methoxybenzene);4-tert-butyl-1-methoxy-2-(trifluoromethyl)benzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;methane;1,3,5-tritert-butylbenzene
CID 159722061
4-(4-fluorophenyl)-2-methoxy-1-methylbenzene
CID 46313029
4-fluoro-1-methyl-2-[(2-methylpropan-2-yl)oxy]benzene;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 161463875
bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate
CID 158892843

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene?
The IUPAC name of 1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene (CID 167686805) is 1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene is COc1cc(C)ccc1C.COc1ccc(C)cc1.Cc1cc(F)cc(F)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene?
The InChIKey is WIHIPRDWSPNIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C8H10O.C8H10.C7H6F2.C7H7F/c1-7-4-5-8(2)9(6-7)10-3;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-5-2-6(8)4-7(9)3-5;1-6-3-2-4-7(8)5-6/h4-6H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;2-4H,1H3;2-5H,1H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene?
1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene has a molecular weight of 602.78 g/mol, XLogP of 11.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene is sourced from PubChem (CID 167686805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).