2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile

C14H16ClFN2 — CID 155132829

IUPAC2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1CC[C@@H](c2cc(Cl)ccc2F)N1
InChIInChI=1S/C14H16ClFN2/c1-14(2,8-17)13-6-5-12(18-13)10-7-9(15)3-4-11(10)16/h3-4,7,12-13,18H,5-6H2,1-2H3/t12-,13?/m0/s1
InChIKeyUNDXGHVKMBDSML-UEWDXFNNSA-N
MW266.75 g/mol
LogP3.82
Rot. Bonds2

About 2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile

2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile (PubChem CID 155132829) has the molecular formula C14H16ClFN2 and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
PubChem CID155132829
Molecular FormulaC14H16ClFN2
Molecular Weight266.75 g/mol
Exact Mass266.10
IUPAC Name2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1CC[C@@H](c2cc(Cl)ccc2F)N1
InChIInChI=1S/C14H16ClFN2/c1-14(2,8-17)13-6-5-12(18-13)10-7-9(15)3-4-11(10)16/h3-4,7,12-13,18H,5-6H2,1-2H3/t12-,13?/m0/s1
InChIKeyUNDXGHVKMBDSML-UEWDXFNNSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile (CID 155132829) is 2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile is CC(C)(C#N)C1CC[C@@H](c2cc(Cl)ccc2F)N1.
What is the InChIKey of 2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The InChIKey is UNDXGHVKMBDSML-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H16ClFN2/c1-14(2,8-17)13-6-5-12(18-13)10-7-9(15)3-4-11(10)16/h3-4,7,12-13,18H,5-6H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of 2-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
2-[(5S)-5-(5-chloro-2-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-[(5S)-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 155132829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).