2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile

C11H8FNO — CID 169459398

IUPAC2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C=CC=O)c(F)c1
InChIInChI=1S/C11H8FNO/c12-11-8-9(5-6-13)3-4-10(11)2-1-7-14/h1-4,7-8H,5H2
InChIKeyNXKKYVWSRRPATI-UHFFFAOYSA-N
MW189.19 g/mol
LogP2.10
Rot. Bonds3

About 2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile

2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile (PubChem CID 169459398) has the molecular formula C11H8FNO and a molecular weight of 189.19 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile
PubChem CID169459398
Molecular FormulaC11H8FNO
Molecular Weight189.19 g/mol
Exact Mass189.06
IUPAC Name2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C=CC=O)c(F)c1
InChIInChI=1S/C11H8FNO/c12-11-8-9(5-6-13)3-4-10(11)2-1-7-14/h1-4,7-8H,5H2
InChIKeyNXKKYVWSRRPATI-UHFFFAOYSA-N
XLogP2.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-difluorophenyl)prop-2-enal
CID 2763109
2-[2-(3-oxoprop-1-enyl)phenyl]acetonitrile
CID 54059899
2-(3-fluoro-4-isocyanatophenyl)acetonitrile
CID 169354090
2-[4-(2,3-difluorophenyl)-3-fluorophenyl]acetonitrile
CID 119005603
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile
CID 170476934
2-(4-formyl-3-methoxyphenyl)acetonitrile
CID 21348723
2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile
CID 150587654
N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide
CID 91179727
3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid
CID 175670670
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
CID 169459511
3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile (CID 169459398) is 2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile is N#CCc1ccc(C=CC=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile?
The InChIKey is NXKKYVWSRRPATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO/c12-11-8-9(5-6-13)3-4-10(11)2-1-7-14/h1-4,7-8H,5H2.
What are the key properties of 2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile?
2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile has a molecular weight of 189.19 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile is sourced from PubChem (CID 169459398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).