2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile

C15H16ClF3N2O — CID 66624670

IUPAC2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
SMILESCc1c(N2[C@H](C)CC[C@@H]2[C@H](O)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C15H16ClF3N2O/c1-8-3-5-12(14(22)15(17,18)19)21(8)11-6-4-10(7-20)13(16)9(11)2/h4,6,8,12,14,22H,3,5H2,1-2H3/t8-,12-,14+/m1/s1
InChIKeyKQZFJWKBVTVKQZ-RGZBUGHASA-N
MW332.75 g/mol
LogP3.80
Rot. Bonds2

About 2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile

2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 66624670) has the molecular formula C15H16ClF3N2O and a molecular weight of 332.75 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
PubChem CID66624670
Molecular FormulaC15H16ClF3N2O
Molecular Weight332.75 g/mol
Exact Mass332.09
IUPAC Name2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
SMILESCc1c(N2[C@H](C)CC[C@@H]2[C@H](O)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C15H16ClF3N2O/c1-8-3-5-12(14(22)15(17,18)19)21(8)11-6-4-10(7-20)13(16)9(11)2/h4,6,8,12,14,22H,3,5H2,1-2H3/t8-,12-,14+/m1/s1
InChIKeyKQZFJWKBVTVKQZ-RGZBUGHASA-N
XLogP3.80
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 53.80
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,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile (CID 66624670) is 2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile is Cc1c(N2[C@H](C)CC[C@@H]2[C@H](O)C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is KQZFJWKBVTVKQZ-RGZBUGHASA-N. The full InChI is InChI=1S/C15H16ClF3N2O/c1-8-3-5-12(14(22)15(17,18)19)21(8)11-6-4-10(7-20)13(16)9(11)2/h4,6,8,12,14,22H,3,5H2,1-2H3/t8-,12-,14+/m1/s1.
What are the key properties of 2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
2-chloro-3-methyl-4-[(2R,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 332.75 g/mol, XLogP of 3.80, 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,5R)-2-methyl-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 66624670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).