2-(3-fluoro-4-isocyanatophenyl)acetonitrile

C9H5FN2O — CID 169354090

IUPAC2-(3-fluoro-4-isocyanatophenyl)acetonitrile
SMILESN#CCc1ccc(N=C=O)c(F)c1
InChIInChI=1S/C9H5FN2O/c10-8-5-7(3-4-11)1-2-9(8)12-6-13/h1-2,5H,3H2
InChIKeySMTZUGIUKXPJBC-UHFFFAOYSA-N
MW176.15 g/mol
LogP1.86
Rot. Bonds2

About 2-(3-fluoro-4-isocyanatophenyl)acetonitrile

2-(3-fluoro-4-isocyanatophenyl)acetonitrile (PubChem CID 169354090) has the molecular formula C9H5FN2O and a molecular weight of 176.15 g/mol. Its IUPAC name is 2-(3-fluoro-4-isocyanatophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-isocyanatophenyl)acetonitrile
PubChem CID169354090
Molecular FormulaC9H5FN2O
Molecular Weight176.15 g/mol
Exact Mass176.04
IUPAC Name2-(3-fluoro-4-isocyanatophenyl)acetonitrile
SMILESN#CCc1ccc(N=C=O)c(F)c1
InChIInChI=1S/C9H5FN2O/c10-8-5-7(3-4-11)1-2-9(8)12-6-13/h1-2,5H,3H2
InChIKeySMTZUGIUKXPJBC-UHFFFAOYSA-N
XLogP1.86
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile
CID 169459398
N-[4-(cyanomethyl)-2-fluorophenyl]methanesulfonamide
CID 91179727
2-[4-(2,3-difluorophenyl)-3-fluorophenyl]acetonitrile
CID 119005603
1-(4-chloro-3-fluorophenyl)-N-[4-(cyanomethyl)phenyl]methanesulfonamide
CID 99794707
2,4-bis(chloromethyl)-1-isocyanatobenzene
CID 57206298
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid
CID 175670670
2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile
CID 134631147
2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile
CID 170820289
2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile
CID 170476934
1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene
CID 130387877

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-isocyanatophenyl)acetonitrile?
The IUPAC name of 2-(3-fluoro-4-isocyanatophenyl)acetonitrile (CID 169354090) is 2-(3-fluoro-4-isocyanatophenyl)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-4-isocyanatophenyl)acetonitrile?
The canonical SMILES for 2-(3-fluoro-4-isocyanatophenyl)acetonitrile is N#CCc1ccc(N=C=O)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-isocyanatophenyl)acetonitrile?
The InChIKey is SMTZUGIUKXPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O/c10-8-5-7(3-4-11)1-2-9(8)12-6-13/h1-2,5H,3H2.
What are the key properties of 2-(3-fluoro-4-isocyanatophenyl)acetonitrile?
2-(3-fluoro-4-isocyanatophenyl)acetonitrile has a molecular weight of 176.15 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-isocyanatophenyl)acetonitrile is sourced from PubChem (CID 169354090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).