3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile

C16H10FNO — CID 52643763

IUPAC3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C16H10FNO/c17-15-6-2-3-12(10-15)7-8-16(19)14-5-1-4-13(9-14)11-18/h1-10H/b8-7+
InChIKeyMSHIVKDTRWHFMV-BQYQJAHWSA-N
MW251.26 g/mol
LogP3.59
Rot. Bonds3

About 3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile

3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile (PubChem CID 52643763) has the molecular formula C16H10FNO and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
PubChem CID52643763
Molecular FormulaC16H10FNO
Molecular Weight251.26 g/mol
Exact Mass251.07
IUPAC Name3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)/C=C/c2cccc(F)c2)c1
InChIInChI=1S/C16H10FNO/c17-15-6-2-3-12(10-15)7-8-16(19)14-5-1-4-13(9-14)11-18/h1-10H/b8-7+
InChIKeyMSHIVKDTRWHFMV-BQYQJAHWSA-N
XLogP3.59
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 76862992
3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzonitrile
CID 52643746
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290
3-(3-fluorophenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 3531094
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011
3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 52643830
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile (CID 52643763) is 3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile is N#Cc1cccc(C(=O)/C=C/c2cccc(F)c2)c1.
What is the InChIKey of 3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile?
The InChIKey is MSHIVKDTRWHFMV-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H10FNO/c17-15-6-2-3-12(10-15)7-8-16(19)14-5-1-4-13(9-14)11-18/h1-10H/b8-7+.
What are the key properties of 3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile?
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile has a molecular weight of 251.26 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 52643763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).