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

C19H15FN2O — CID 54650179

IUPAC(2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1N[C@H](CO)[C@H]1c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C19H15FN2O/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)19-17(11-21)22-18(19)12-23/h1-4,6-7,9-10,17-19,22-23H,12H2/t17-,18-,19+/m1/s1
InChIKeyBQRBXGWYUGGWQF-QRVBRYPASA-N
MW306.34 g/mol
LogP2.17
Rot. Bonds2

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

(2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (PubChem CID 54650179) has the molecular formula C19H15FN2O and a molecular weight of 306.34 g/mol. Its IUPAC name is (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
PubChem CID54650179
Molecular FormulaC19H15FN2O
Molecular Weight306.34 g/mol
Exact Mass306.12
IUPAC Name(2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
SMILESN#C[C@H]1N[C@H](CO)[C@H]1c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C19H15FN2O/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)19-17(11-21)22-18(19)12-23/h1-4,6-7,9-10,17-19,22-23H,12H2/t17-,18-,19+/m1/s1
InChIKeyBQRBXGWYUGGWQF-QRVBRYPASA-N
XLogP2.17
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile (CID 54650179) is (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is N#C[C@H]1N[C@H](CO)[C@H]1c1ccc(C#Cc2ccccc2F)cc1.
What is the InChIKey of (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
The InChIKey is BQRBXGWYUGGWQF-QRVBRYPASA-N. The full InChI is InChI=1S/C19H15FN2O/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)19-17(11-21)22-18(19)12-23/h1-4,6-7,9-10,17-19,22-23H,12H2/t17-,18-,19+/m1/s1.
What are the key properties of (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile?
(2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile has a molecular weight of 306.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile is sourced from PubChem (CID 54650179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).