2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile

C20H19ClF2N2 — CID 71056870

IUPAC2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2CCCC2c2ccccc2C(C)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C20H19ClF2N2/c1-13-17(10-9-14(12-24)19(13)21)25-11-5-8-18(25)15-6-3-4-7-16(15)20(2,22)23/h3-4,6-7,9-10,18H,5,8,11H2,1-2H3
InChIKeyLEOLWCHSVCTEHJ-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.97
Rot. Bonds3

About 2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile

2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile (PubChem CID 71056870) has the molecular formula C20H19ClF2N2 and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile
PubChem CID71056870
Molecular FormulaC20H19ClF2N2
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile
SMILESCc1c(N2CCCC2c2ccccc2C(C)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C20H19ClF2N2/c1-13-17(10-9-14(12-24)19(13)21)25-11-5-8-18(25)15-6-3-4-7-16(15)20(2,22)23/h3-4,6-7,9-10,18H,5,8,11H2,1-2H3
InChIKeyLEOLWCHSVCTEHJ-UHFFFAOYSA-N
XLogP5.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
CID 16661702
(S)-2-chloro-4-((2-chlorobenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 44517745
(S)-2-chloro-4-((cyclohexylmethyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 45270312
(S)-4-(benzyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 45271140
(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropylpyrrolidin-3-yl)amino)benzonitrile
CID 45271152
(S)-2-chloro-4-((2-chlorobenzyl)(1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl)amino)benzonitrile
CID 45272879
(S)-2-chloro-4-((2-methylbenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 45273810
(S)-2-chloro-4-((1-(methylsulfonyl)pyrrolidin-3-yl)(2-(trifluoromethyl)benzyl)amino)benzonitrile
CID 46224644
(S)-2-chloro-4-((1-(methylsulfonyl)pyrrolidin-3-yl)(3-(trifluoromethyl)benzyl)amino)benzonitrile
CID 46224676
(R)-2-chloro-4-((1-methylpyrrolidin-3-yl)(2-(trifluoromethyl)benzyl)amino)benzonitrile
CID 45269449
(S)-2-chloro-4-((1-propionylpyrrolidin-3-yl)(2-(trifluoromethyl)benzyl)amino)benzonitrile
CID 46224670
(S)-2-chloro-4-((1-isobutyrylpyrrolidin-3-yl)(2-(trifluoromethyl)benzyl)amino)benzonitrile
CID 46224687

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile (CID 71056870) is 2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile is Cc1c(N2CCCC2c2ccccc2C(C)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile?
The InChIKey is LEOLWCHSVCTEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2/c1-13-17(10-9-14(12-24)19(13)21)25-11-5-8-18(25)15-6-3-4-7-16(15)20(2,22)23/h3-4,6-7,9-10,18H,5,8,11H2,1-2H3.
What are the key properties of 2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile?
2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile has a molecular weight of 360.84 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 71056870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).