1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene

C81H92F8N5O2P — CID 160934328

IUPAC1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene
SMILESCN1COc2ccc(P(C)(C)=O)cc2C1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ncccn1
InChIInChI=1S/C11H16NO2P.C8H7F3.C8H8F2.C8H9F.C8H10.C7H6F2.2C7H8.2C6H7N.C5H6N2/c1-12-7-9-6-10(15(2,3)13)4-5-11(9)14-8-12;1-6-3-2-4-7(5-6)8(9,10)11;1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;1-5-2-3-6(8)4-7(5)9;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h4-6H,7-8H2,1-3H3;2-5H,1H3;3-4H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;2-4H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3
InChIKeySTRGYFIFEPHNQR-UHFFFAOYSA-N
MW1350.62 g/mol
LogP21.89
Rot. Bonds1

About 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene

1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene (PubChem CID 160934328) has the molecular formula C81H92F8N5O2P and a molecular weight of 1350.62 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene.

Molecular Properties

Compound Name1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene
PubChem CID160934328
Molecular FormulaC81H92F8N5O2P
Molecular Weight1350.62 g/mol
Exact Mass1349.69
IUPAC Name1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene
SMILESCN1COc2ccc(P(C)(C)=O)cc2C1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ncccn1
InChIInChI=1S/C11H16NO2P.C8H7F3.C8H8F2.C8H9F.C8H10.C7H6F2.2C7H8.2C6H7N.C5H6N2/c1-12-7-9-6-10(15(2,3)13)4-5-11(9)14-8-12;1-6-3-2-4-7(5-6)8(9,10)11;1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;1-5-2-3-6(8)4-7(5)9;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h4-6H,7-8H2,1-3H3;2-5H,1H3;3-4H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;2-4H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3
InChIKeySTRGYFIFEPHNQR-UHFFFAOYSA-N
XLogP21.89
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001350.62
LogP ≤ 521.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene with MolForge

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Related Compounds

6-(2-methoxyphenyl)-N,N-bis(pyridin-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 155565793
1-(2-Fluorophenyl)-4-{6-[(2-methoxyphenyl)methyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL}piperazine
CID 20960944
6-(2-Methoxybenzyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 20960920
6-(5-methylpyridin-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 16097346
N-[[2-(difluoromethoxy)phenyl]methyl]-6-(5-methylpyridin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 16097352
N-[(2-methoxyphenyl)methyl]-N-methyl-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 59346478
7-[[2-(difluoromethoxy)phenyl]methyl]-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine
CID 24731641
5-(6-Fluoro-2'-methoxybiphenyl-3-yl)-2-trifluoromethyl[1,8]-naphthyridine
CID 10135476
5-Butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]phenyl]pyridine;5-butyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]phenyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]phenyl]pyridine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]phenyl]pyrimidine;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-[2-[4-(4-butylphenyl)phenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 157392899
3-(4-Tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-[1,1,1,3,3,3-hexafluoro-2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine;3-pyridin-2-yl-2,4-dihydropyrido[3,2-e][1,3]oxazine
CID 157443783
CID 157725867
CID 157725867
2-(2,4-Dimethylphenyl)pyridine;2-(2,5-dimethylphenyl)pyridine;3-(2,4-dimethylphenyl)pyridine;3-(2,5-dimethylphenyl)pyridine;2-(2,4-dimethylphenyl)pyrimidine;2-(2,5-dimethylphenyl)pyrimidine;2-fluoro-1,3-dimethyl-4-phenylbenzene;2-(3-fluoro-2,4-dimethylphenyl)pyridine;bis(2-(3-fluoro-2,4-dimethylphenyl)pyrimidine);2-(3-fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-fluoro-2-methylphenyl)pyridine;3-(4-fluoro-2-methylphenyl)pyridine;2-(3-fluoro-2-methylphenyl)pyrimidine;2-(4-fluoro-2-methylphenyl)pyrimidine;methane;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine
CID 157885073

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene?
The IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene (CID 160934328) is 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene.
What is the SMILES notation for 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene?
The canonical SMILES for 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene is CN1COc2ccc(P(C)(C)=O)cc2C1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ncccn1.
What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene?
The InChIKey is STRGYFIFEPHNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO2P.C8H7F3.C8H8F2.C8H9F.C8H10.C7H6F2.2C7H8.2C6H7N.C5H6N2/c1-12-7-9-6-10(15(2,3)13)4-5-11(9)14-8-12;1-6-3-2-4-7(5-6)8(9,10)11;1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;1-5-2-3-6(8)4-7(5)9;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h4-6H,7-8H2,1-3H3;2-5H,1H3;3-4H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;2-4H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3.
What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene?
1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene has a molecular weight of 1350.62 g/mol, XLogP of 21.89, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,5-dimethylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;2-fluoro-1,4-dimethylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene is sourced from PubChem (CID 160934328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).