(5-fluoro-2-isocyanatophenyl)-phenylmethanone

C14H8FNO2 — CID 169352277

IUPAC(5-fluoro-2-isocyanatophenyl)-phenylmethanone
SMILESO=C=Nc1ccc(F)cc1C(=O)c1ccccc1
InChIInChI=1S/C14H8FNO2/c15-11-6-7-13(16-9-17)12(8-11)14(18)10-4-2-1-3-5-10/h1-8H
InChIKeyRAHKWXZVNBFWHR-UHFFFAOYSA-N
MW241.22 g/mol
LogP3.02
Rot. Bonds3

About (5-fluoro-2-isocyanatophenyl)-phenylmethanone

(5-fluoro-2-isocyanatophenyl)-phenylmethanone (PubChem CID 169352277) has the molecular formula C14H8FNO2 and a molecular weight of 241.22 g/mol. Its IUPAC name is (5-fluoro-2-isocyanatophenyl)-phenylmethanone.

Molecular Properties

Compound Name(5-fluoro-2-isocyanatophenyl)-phenylmethanone
PubChem CID169352277
Molecular FormulaC14H8FNO2
Molecular Weight241.22 g/mol
Exact Mass241.05
IUPAC Name(5-fluoro-2-isocyanatophenyl)-phenylmethanone
SMILESO=C=Nc1ccc(F)cc1C(=O)c1ccccc1
InChIInChI=1S/C14H8FNO2/c15-11-6-7-13(16-9-17)12(8-11)14(18)10-4-2-1-3-5-10/h1-8H
InChIKeyRAHKWXZVNBFWHR-UHFFFAOYSA-N
XLogP3.02
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 53.02
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'}

Analyze (5-fluoro-2-isocyanatophenyl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-benzoyl-4-fluorophenyl)-1-(diaminomethylidene)guanidine
CID 168601860
(2-benzoyl-4-fluorophenyl)-(4-fluorophenyl)methanone
CID 139633468
2-benzoyl-4-fluoro-1-fluorosulfonyloxybenzene
CID 154879996
(4-bromophenyl)-(2-isocyanatophenyl)methanone
CID 71481784
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
CID 5200219
N-(2-benzoyl-4-fluorophenyl)formamide
CID 168651173
[5-fluoro-2-[2-[(4-fluorophenyl)diazenyl]phenyl]phenyl]-phenylmethanone
CID 102106572
(4-fluoro-2-methylsulfanylphenyl)-phenylmethanone
CID 70476980
(4-fluorophenyl)-phenylmethanone
CID 161464622
4-(2-benzoyl-4-fluoroanilino)-4-oxobutanoic acid
CID 167845601
(2,5-difluorophenyl)-(3-fluorophenyl)methanone
CID 43159843
[4-fluoro-2-(trifluoromethoxy)phenyl]-phenylmethanone
CID 70476597

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-isocyanatophenyl)-phenylmethanone?
The IUPAC name of (5-fluoro-2-isocyanatophenyl)-phenylmethanone (CID 169352277) is (5-fluoro-2-isocyanatophenyl)-phenylmethanone.
What is the SMILES notation for (5-fluoro-2-isocyanatophenyl)-phenylmethanone?
The canonical SMILES for (5-fluoro-2-isocyanatophenyl)-phenylmethanone is O=C=Nc1ccc(F)cc1C(=O)c1ccccc1.
What is the InChIKey of (5-fluoro-2-isocyanatophenyl)-phenylmethanone?
The InChIKey is RAHKWXZVNBFWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO2/c15-11-6-7-13(16-9-17)12(8-11)14(18)10-4-2-1-3-5-10/h1-8H.
What are the key properties of (5-fluoro-2-isocyanatophenyl)-phenylmethanone?
(5-fluoro-2-isocyanatophenyl)-phenylmethanone has a molecular weight of 241.22 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-isocyanatophenyl)-phenylmethanone is sourced from PubChem (CID 169352277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).