4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile

C18H14ClFN2O — CID 166193513

IUPAC4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C(=O)N2CCCC2c2cccc(F)c2)c1
InChIInChI=1S/C18H14ClFN2O/c19-16-7-6-12(11-21)9-15(16)18(23)22-8-2-5-17(22)13-3-1-4-14(20)10-13/h1,3-4,6-7,9-10,17H,2,5,8H2
InChIKeyQYSNGRGQIIIESI-UHFFFAOYSA-N
MW328.77 g/mol
LogP4.33
Rot. Bonds2

About 4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile

4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 166193513) has the molecular formula C18H14ClFN2O and a molecular weight of 328.77 g/mol. Its IUPAC name is 4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID166193513
Molecular FormulaC18H14ClFN2O
Molecular Weight328.77 g/mol
Exact Mass328.08
IUPAC Name4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C(=O)N2CCCC2c2cccc(F)c2)c1
InChIInChI=1S/C18H14ClFN2O/c19-16-7-6-12(11-21)9-15(16)18(23)22-8-2-5-17(22)13-3-1-4-14(20)10-13/h1,3-4,6-7,9-10,17H,2,5,8H2
InChIKeyQYSNGRGQIIIESI-UHFFFAOYSA-N
XLogP4.33
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747079
(2-chloro-6-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747030
(2,5-dichlorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42934940
4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile
CID 137175372
N-(2-chlorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 50746949
(1,2-dimethylpyrrol-3-yl)-[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methanone
CID 125158443
[2-(3-fluorophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119721878
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 91793434
8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95339438
3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile (CID 166193513) is 4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile is N#Cc1ccc(Cl)c(C(=O)N2CCCC2c2cccc(F)c2)c1.
What is the InChIKey of 4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is QYSNGRGQIIIESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O/c19-16-7-6-12(11-21)9-15(16)18(23)22-8-2-5-17(22)13-3-1-4-14(20)10-13/h1,3-4,6-7,9-10,17H,2,5,8H2.
What are the key properties of 4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile?
4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 328.77 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 166193513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).