1-(3-fluorophenyl)-2-isocyanoethanone

C9H6FNO — CID 58318646

IUPAC1-(3-fluorophenyl)-2-isocyanoethanone
SMILES[C-]#[N+]CC(=O)c1cccc(F)c1
InChIInChI=1S/C9H6FNO/c1-11-6-9(12)7-3-2-4-8(10)5-7/h2-5H,6H2
InChIKeyJVMOHSUMWSPLQU-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.93
Rot. Bonds2

About 1-(3-fluorophenyl)-2-isocyanoethanone

1-(3-fluorophenyl)-2-isocyanoethanone (PubChem CID 58318646) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-isocyanoethanone.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-isocyanoethanone
PubChem CID58318646
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name1-(3-fluorophenyl)-2-isocyanoethanone
SMILES[C-]#[N+]CC(=O)c1cccc(F)c1
InChIInChI=1S/C9H6FNO/c1-11-6-9(12)7-3-2-4-8(10)5-7/h2-5H,6H2
InChIKeyJVMOHSUMWSPLQU-UHFFFAOYSA-N
XLogP1.93
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-(3-fluorophenyl)-2-methylselanylethanone
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bismuth tris(3-fluorobenzoate)
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1-(3-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethanone
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(3R)-1-(3-fluorophenyl)-3-iodobutan-1-one
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3-fluorobenzoyl bromide
CID 20822510
[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate
CID 86245147
1-(3-fluorophenyl)-2-(thiolan-1-ium-1-yl)ethanone
CID 59015604
N-[3-(2-aminoacetyl)phenyl]-3-fluorobenzamide
CID 170860390
4-[2-(3-fluorophenyl)-2-oxoethyl]piperazine-2,6-dione
CID 66083375
N-[2-(3-fluorophenyl)ethyl]-2-isocyanoacetamide
CID 108814904
5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-isocyanoethanone?
The IUPAC name of 1-(3-fluorophenyl)-2-isocyanoethanone (CID 58318646) is 1-(3-fluorophenyl)-2-isocyanoethanone.
What is the SMILES notation for 1-(3-fluorophenyl)-2-isocyanoethanone?
The canonical SMILES for 1-(3-fluorophenyl)-2-isocyanoethanone is [C-]#[N+]CC(=O)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-isocyanoethanone?
The InChIKey is JVMOHSUMWSPLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c1-11-6-9(12)7-3-2-4-8(10)5-7/h2-5H,6H2.
What are the key properties of 1-(3-fluorophenyl)-2-isocyanoethanone?
1-(3-fluorophenyl)-2-isocyanoethanone has a molecular weight of 163.15 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-isocyanoethanone is sourced from PubChem (CID 58318646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).