(E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile

C15H17FN2 — CID 97378367

IUPAC(E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C=C(\c1ccc(F)cc1)N1CCCCCC1
InChIInChI=1S/C15H17FN2/c16-14-7-5-13(6-8-14)15(9-10-17)18-11-3-1-2-4-12-18/h5-9H,1-4,11-12H2/b15-9+
InChIKeyRZKRQEMXMWECPZ-OQLLNIDSSA-N
MW244.31 g/mol
LogP3.57
Rot. Bonds2

About (E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile

(E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 97378367) has the molecular formula C15H17FN2 and a molecular weight of 244.31 g/mol. Its IUPAC name is (E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile
PubChem CID97378367
Molecular FormulaC15H17FN2
Molecular Weight244.31 g/mol
Exact Mass244.14
IUPAC Name(E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile
SMILESN#C/C=C(\c1ccc(F)cc1)N1CCCCCC1
InChIInChI=1S/C15H17FN2/c16-14-7-5-13(6-8-14)15(9-10-17)18-11-3-1-2-4-12-18/h5-9H,1-4,11-12H2/b15-9+
InChIKeyRZKRQEMXMWECPZ-OQLLNIDSSA-N
XLogP3.57
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-3-piperidin-1-ylprop-2-enenitrile
CID 2106568
(E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enenitrile
CID 10655579
(E)-3-morpholin-4-yl-3-phenylprop-2-enenitrile
CID 10846305
(E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
CID 45090787
(2E)-4-chloro-2-[(4-fluorophenyl)-piperidin-1-ylmethylidene]-3-oxobutanenitrile
CID 2095696
N-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]formamide
CID 174516227
(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile
CID 111825426
cyclohexyl-[(3S)-3-(4-fluorobenzoyl)piperidin-1-yl]methanone
CID 69455656
4-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 47250876
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
5-fluoro-2-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79771129

Frequently Asked Questions

What is the IUPAC name of (E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile (CID 97378367) is (E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile is N#C/C=C(\c1ccc(F)cc1)N1CCCCCC1.
What is the InChIKey of (E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is RZKRQEMXMWECPZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C15H17FN2/c16-14-7-5-13(6-8-14)15(9-10-17)18-11-3-1-2-4-12-18/h5-9H,1-4,11-12H2/b15-9+.
What are the key properties of (E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile?
(E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 244.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 97378367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).