2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile

C14H16ClFN2 — CID 134199796

IUPAC2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)[C@H]1CC[C@@H](c2ccc(F)c(Cl)c2)N1
InChIInChI=1S/C14H16ClFN2/c1-14(2,8-17)13-6-5-12(18-13)9-3-4-11(16)10(15)7-9/h3-4,7,12-13,18H,5-6H2,1-2H3/t12-,13+/m0/s1
InChIKeyAILVNWUGWOKGLJ-QWHCGFSZSA-N
MW266.75 g/mol
LogP3.82
Rot. Bonds2

About 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile

2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile (PubChem CID 134199796) has the molecular formula C14H16ClFN2 and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
PubChem CID134199796
Molecular FormulaC14H16ClFN2
Molecular Weight266.75 g/mol
Exact Mass266.10
IUPAC Name2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)[C@H]1CC[C@@H](c2ccc(F)c(Cl)c2)N1
InChIInChI=1S/C14H16ClFN2/c1-14(2,8-17)13-6-5-12(18-13)9-3-4-11(16)10(15)7-9/h3-4,7,12-13,18H,5-6H2,1-2H3/t12-,13+/m0/s1
InChIKeyAILVNWUGWOKGLJ-QWHCGFSZSA-N
XLogP3.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
CID 155132829
5-(3-chloro-4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 81156599
3-(3-chloro-4-fluorophenyl)-7-methyl-1,4-thiazepane
CID 66226046
3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine
CID 81165667
1-tert-butyl-2-(3-chloro-4-fluorophenyl)piperidin-3-amine
CID 81159903
4-(3-chloro-4-fluorophenyl)-5-methylpyrrolidin-2-one
CID 81156956
1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine
CID 81159154
(2S,5R)-2-(3-fluorophenyl)-5-(trifluoromethyl)pyrrolidine
CID 138487672
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873657
1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine
CID 141484896
2-chloro-1-fluoro-4-(2-fluoropropan-2-yl)benzene
CID 84662941
(2S)-2-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
CID 124559702

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile (CID 134199796) is 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile is CC(C)(C#N)[C@H]1CC[C@@H](c2ccc(F)c(Cl)c2)N1.
What is the InChIKey of 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The InChIKey is AILVNWUGWOKGLJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H16ClFN2/c1-14(2,8-17)13-6-5-12(18-13)9-3-4-11(16)10(15)7-9/h3-4,7,12-13,18H,5-6H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile has a molecular weight of 266.75 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-(3-chloro-4-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 134199796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).