2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile

C14H14ClF3N2O — CID 66625043

IUPAC2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
SMILESCc1c(N2CCC[C@@H]2C(O)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C14H14ClF3N2O/c1-8-10(5-4-9(7-19)12(8)15)20-6-2-3-11(20)13(21)14(16,17)18/h4-5,11,13,21H,2-3,6H2,1H3/t11-,13?/m1/s1
InChIKeyBIKSZGQCGKCMNC-JTDNENJMSA-N
MW318.73 g/mol
LogP3.41
Rot. Bonds2

About 2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile

2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 66625043) has the molecular formula C14H14ClF3N2O and a molecular weight of 318.73 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID66625043
Molecular FormulaC14H14ClF3N2O
Molecular Weight318.73 g/mol
Exact Mass318.07
IUPAC Name2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
SMILESCc1c(N2CCC[C@@H]2C(O)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C14H14ClF3N2O/c1-8-10(5-4-9(7-19)12(8)15)20-6-2-3-11(20)13(21)14(16,17)18/h4-5,11,13,21H,2-3,6H2,1H3/t11-,13?/m1/s1
InChIKeyBIKSZGQCGKCMNC-JTDNENJMSA-N
XLogP3.41
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile (CID 66625043) is 2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile is Cc1c(N2CCC[C@@H]2C(O)C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is BIKSZGQCGKCMNC-JTDNENJMSA-N. The full InChI is InChI=1S/C14H14ClF3N2O/c1-8-10(5-4-9(7-19)12(8)15)20-6-2-3-11(20)13(21)14(16,17)18/h4-5,11,13,21H,2-3,6H2,1H3/t11-,13?/m1/s1.
What are the key properties of 2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 318.73 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-[(2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 66625043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).