1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene

C80H78F15N5 — CID 160649665

IUPAC1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene
SMILESCc1c(F)cc(F)cc1F.Cc1c(F)cccc1F.Cc1cc(F)ccc1F.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ncccn1
InChIInChI=1S/C8H7F3.C7H5F3.4C7H6F2.C7H7F.C7H8.3C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-4-6(9)2-5(8)3-7(4)10;1-5-4-6(8)2-3-7(5)9;1-5-2-3-6(8)4-7(5)9;1-5-2-3-6(8)7(9)4-5;1-5-6(8)3-2-4-7(5)9;1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3;2-3H,1H3;4*2-4H,1H3;2-5H,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3
InChIKeyRKGFTZVEDDWHQN-UHFFFAOYSA-N
MW1394.51 g/mol
LogP23.60
Rot. Bonds

About 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene

1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene (PubChem CID 160649665) has the molecular formula C80H78F15N5 and a molecular weight of 1394.51 g/mol. Its IUPAC name is 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene.

Molecular Properties

Compound Name1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene
PubChem CID160649665
Molecular FormulaC80H78F15N5
Molecular Weight1394.51 g/mol
Exact Mass1393.60
IUPAC Name1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene
SMILESCc1c(F)cc(F)cc1F.Cc1c(F)cccc1F.Cc1cc(F)ccc1F.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ncccn1
InChIInChI=1S/C8H7F3.C7H5F3.4C7H6F2.C7H7F.C7H8.3C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-4-6(9)2-5(8)3-7(4)10;1-5-4-6(8)2-3-7(5)9;1-5-2-3-6(8)4-7(5)9;1-5-2-3-6(8)7(9)4-5;1-5-6(8)3-2-4-7(5)9;1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3;2-3H,1H3;4*2-4H,1H3;2-5H,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3
InChIKeyRKGFTZVEDDWHQN-UHFFFAOYSA-N
XLogP23.60
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001394.51
LogP ≤ 523.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene with MolForge

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Related Compounds

Azd-3839
CID 46202416
(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
CID 46206292
N-(8-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}octyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644780
1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46202415
4-Fluoro-1-(4-fluoro-3-(pyrimidin-5-yl)phenyl)-1-(2-(trifluoromethyl)pyridin-4-yl)-1H-isoindol-3-amine
CID 46206291
4-Fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1-(2-(trifluoromethyl)pyridin-4-yl)-1H-isoindol-3-amine
CID 46206642
1-(2,6-Dimethylpyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46206643
6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-pyridin-4-yl-pyrimidin-4-ylamine
CID 89445387
5-(4-Fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-piperidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 89450703
7-[4-(2-Pyrimidinyl)piperazino]-2,4-bis(trifluoromethyl)[1,8]naphthyridine
CID 2766446
4-Pyridin-3-yl-2-pyridin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 3431450
N-Methyl-N-(phenylmethyl)-2,6-di-2-pyridinyl-4-pyrimidinamine
CID 3515364

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?
The IUPAC name of 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene (CID 160649665) is 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene.
What is the SMILES notation for 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?
The canonical SMILES for 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene is Cc1c(F)cc(F)cc1F.Cc1c(F)cccc1F.Cc1cc(F)ccc1F.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ncccn1.
What is the InChIKey of 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?
The InChIKey is RKGFTZVEDDWHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C7H5F3.4C7H6F2.C7H7F.C7H8.3C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-4-6(9)2-5(8)3-7(4)10;1-5-4-6(8)2-3-7(5)9;1-5-2-3-6(8)4-7(5)9;1-5-2-3-6(8)7(9)4-5;1-5-6(8)3-2-4-7(5)9;1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3;2-3H,1H3;4*2-4H,1H3;2-5H,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3.
What are the key properties of 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?
1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene has a molecular weight of 1394.51 g/mol, XLogP of 23.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene is sourced from PubChem (CID 160649665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).