2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile

C17H14ClFN2 — CID 143882104

IUPAC2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C17H14ClFN2/c18-17-9-16(6-3-13(17)10-20)21-8-7-14(11-21)12-1-4-15(19)5-2-12/h1-6,9,14H,7-8,11H2
InChIKeyKRDWVOHJNWCLAQ-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.34
Rot. Bonds2

About 2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile

2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 143882104) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile
PubChem CID143882104
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(F)cc3)C2)cc1Cl
InChIInChI=1S/C17H14ClFN2/c18-17-9-16(6-3-13(17)10-20)21-8-7-14(11-21)12-1-4-15(19)5-2-12/h1-6,9,14H,7-8,11H2
InChIKeyKRDWVOHJNWCLAQ-UHFFFAOYSA-N
XLogP4.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile (CID 143882104) is 2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(c3ccc(F)cc3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is KRDWVOHJNWCLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c18-17-9-16(6-3-13(17)10-20)21-8-7-14(11-21)12-1-4-15(19)5-2-12/h1-6,9,14H,7-8,11H2.
What are the key properties of 2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile?
2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 300.76 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(4-fluorophenyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 143882104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).