1-(chloromethyl)-4-fluoro-2-isocyanatobenzene

C8H5ClFNO — CID 3017728

IUPAC1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
SMILESO=C=Nc1cc(F)ccc1CCl
InChIInChI=1S/C8H5ClFNO/c9-4-6-1-2-7(10)3-8(6)11-5-12/h1-3H,4H2
InChIKeyCWTOOULKXVNDCB-UHFFFAOYSA-N
MW185.58 g/mol
LogP2.53
Rot. Bonds2

About 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene

1-(chloromethyl)-4-fluoro-2-isocyanatobenzene (PubChem CID 3017728) has the molecular formula C8H5ClFNO and a molecular weight of 185.58 g/mol. Its IUPAC name is 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
PubChem CID3017728
Molecular FormulaC8H5ClFNO
Molecular Weight185.58 g/mol
Exact Mass185.00
IUPAC Name1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
SMILESO=C=Nc1cc(F)ccc1CCl
InChIInChI=1S/C8H5ClFNO/c9-4-6-1-2-7(10)3-8(6)11-5-12/h1-3H,4H2
InChIKeyCWTOOULKXVNDCB-UHFFFAOYSA-N
XLogP2.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.58
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene 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-Tolyl isocyanate
CID 69194
2-(Trifluoromethyl)phenyl isocyanate
CID 16794
2-Ethylphenyl isocyanate
CID 583486
4-Chloro-2-methylphenyl isocyanate
CID 142157
4-(Chloromethyl)phenyl isocyanate
CID 2733319
1-Chloromethyl-2,4-diisocyanatobenzene
CID 2733320
1-Chloro-3-isocyanato-2-methylbenzene
CID 2735770
2-(Chloromethyl)phenyl isocyanate
CID 3462650
1-(Chloromethyl)-3-isocyanatobenzene
CID 18431363
4-Chloro-2-(trifluoromethyl)phenyl isocyanate
CID 2733264
1-Isocyanato-2-propylbenzene
CID 2733390
5-Fluoro-o-tolyl isocyanate
CID 2734879

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene?
The IUPAC name of 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene (CID 3017728) is 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene.
What is the SMILES notation for 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene?
The canonical SMILES for 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene is O=C=Nc1cc(F)ccc1CCl.
What is the InChIKey of 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene?
The InChIKey is CWTOOULKXVNDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO/c9-4-6-1-2-7(10)3-8(6)11-5-12/h1-3H,4H2.
What are the key properties of 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene?
1-(chloromethyl)-4-fluoro-2-isocyanatobenzene has a molecular weight of 185.58 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene is sourced from PubChem (CID 3017728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).