2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone

C29H30ClF3N2O2 — CID 143704354

IUPAC2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone
SMILESCCc1cc(F)ccc1F.COc1cc(C(=O)N2CC[C@H](C)C2)ccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16FNO2.C8H6ClN.C8H8F2/c1-9-5-6-15(8-9)13(16)10-3-4-11(14)12(7-10)17-2;1-6-2-3-7(5-10)8(9)4-6;1-2-6-5-7(9)3-4-8(6)10/h3-4,7,9H,5-6,8H2,1-2H3;2-4H,1H3;3-5H,2H2,1H3/t9-;;/m0../s1
InChIKeyGQIMPLOYVPZHAZ-WWPIYYJJSA-N
MW531.02 g/mol
LogP7.36
Rot. Bonds3

About 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone

2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 143704354) has the molecular formula C29H30ClF3N2O2 and a molecular weight of 531.02 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone
PubChem CID143704354
Molecular FormulaC29H30ClF3N2O2
Molecular Weight531.02 g/mol
Exact Mass530.19
IUPAC Name2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone
SMILESCCc1cc(F)ccc1F.COc1cc(C(=O)N2CC[C@H](C)C2)ccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16FNO2.C8H6ClN.C8H8F2/c1-9-5-6-15(8-9)13(16)10-3-4-11(14)12(7-10)17-2;1-6-2-3-7(5-10)8(9)4-6;1-2-6-5-7(9)3-4-8(6)10/h3-4,7,9H,5-6,8H2,1-2H3;2-4H,1H3;3-5H,2H2,1H3/t9-;;/m0../s1
InChIKeyGQIMPLOYVPZHAZ-WWPIYYJJSA-N
XLogP7.36
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 143704459
2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704109
2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene
CID 143704228
1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one
CID 143704660
2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 143704625
2-chloro-4-[[(3S)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091648
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
(3-ethyl-4-hydroxypiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 114510033
(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 143704534

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone (CID 143704354) is 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone is CCc1cc(F)ccc1F.COc1cc(C(=O)N2CC[C@H](C)C2)ccc1F.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is GQIMPLOYVPZHAZ-WWPIYYJJSA-N. The full InChI is InChI=1S/C13H16FNO2.C8H6ClN.C8H8F2/c1-9-5-6-15(8-9)13(16)10-3-4-11(14)12(7-10)17-2;1-6-2-3-7(5-10)8(9)4-6;1-2-6-5-7(9)3-4-8(6)10/h3-4,7,9H,5-6,8H2,1-2H3;2-4H,1H3;3-5H,2H2,1H3/t9-;;/m0../s1.
What are the key properties of 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone?
2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 531.02 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 143704354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).