2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile

C13H12ClF3N2O — CID 90959288

IUPAC2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H]2[C@@H](O)C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N2O/c14-10-6-9(4-3-8(10)7-18)19-5-1-2-11(19)12(20)13(15,16)17/h3-4,6,11-12,20H,1-2,5H2/t11-,12+/m0/s1
InChIKeyHMYZEDPXEOXVDF-NWDGAFQWSA-N
MW304.70 g/mol
LogP3.10
Rot. Bonds2

About 2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile

2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 90959288) has the molecular formula C13H12ClF3N2O and a molecular weight of 304.70 g/mol. Its IUPAC name is 2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
PubChem CID90959288
Molecular FormulaC13H12ClF3N2O
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC Name2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H]2[C@@H](O)C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N2O/c14-10-6-9(4-3-8(10)7-18)19-5-1-2-11(19)12(20)13(15,16)17/h3-4,6,11-12,20H,1-2,5H2/t11-,12+/m0/s1
InChIKeyHMYZEDPXEOXVDF-NWDGAFQWSA-N
XLogP3.10
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile (CID 90959288) is 2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC[C@H]2[C@@H](O)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is HMYZEDPXEOXVDF-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H12ClF3N2O/c14-10-6-9(4-3-8(10)7-18)19-5-1-2-11(19)12(20)13(15,16)17/h3-4,6,11-12,20H,1-2,5H2/t11-,12+/m0/s1.
What are the key properties of 2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 304.70 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 90959288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).