(2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

C17H15FN2O — CID 54650477

IUPAC(2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1N[C@@H](CO)[C@H]1c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1
InChIKeyRECLLIAWOQFAMC-ULQDDVLXSA-N
MW282.32 g/mol
LogP2.43
Rot. Bonds3

About (2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

(2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650477) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is (2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650477
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name(2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@@H]1N[C@@H](CO)[C@H]1c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1
InChIKeyRECLLIAWOQFAMC-ULQDDVLXSA-N
XLogP2.43
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650477) is (2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@@H]1N[C@@H](CO)[C@H]1c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of (2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is RECLLIAWOQFAMC-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1.
What are the key properties of (2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 282.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).