2-chloro-1-(difluoromethyl)-4-isocyanatobenzene

C8H4ClF2NO — CID 21332206

IUPAC2-chloro-1-(difluoromethyl)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(C(F)F)c(Cl)c1
InChIInChI=1S/C8H4ClF2NO/c9-7-3-5(12-4-13)1-2-6(7)8(10)11/h1-3,8H
InChIKeyXPCHAKPHGJONTB-UHFFFAOYSA-N
MW203.58 g/mol
LogP3.24
Rot. Bonds2

About 2-chloro-1-(difluoromethyl)-4-isocyanatobenzene

2-chloro-1-(difluoromethyl)-4-isocyanatobenzene (PubChem CID 21332206) has the molecular formula C8H4ClF2NO and a molecular weight of 203.58 g/mol. Its IUPAC name is 2-chloro-1-(difluoromethyl)-4-isocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-(difluoromethyl)-4-isocyanatobenzene
PubChem CID21332206
Molecular FormulaC8H4ClF2NO
Molecular Weight203.58 g/mol
Exact Mass202.99
IUPAC Name2-chloro-1-(difluoromethyl)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(C(F)F)c(Cl)c1
InChIInChI=1S/C8H4ClF2NO/c9-7-3-5(12-4-13)1-2-6(7)8(10)11/h1-3,8H
InChIKeyXPCHAKPHGJONTB-UHFFFAOYSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.58
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(difluoromethyl)-4-isocyanatobenzene?
The IUPAC name of 2-chloro-1-(difluoromethyl)-4-isocyanatobenzene (CID 21332206) is 2-chloro-1-(difluoromethyl)-4-isocyanatobenzene.
What is the SMILES notation for 2-chloro-1-(difluoromethyl)-4-isocyanatobenzene?
The canonical SMILES for 2-chloro-1-(difluoromethyl)-4-isocyanatobenzene is O=C=Nc1ccc(C(F)F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(difluoromethyl)-4-isocyanatobenzene?
The InChIKey is XPCHAKPHGJONTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO/c9-7-3-5(12-4-13)1-2-6(7)8(10)11/h1-3,8H.
What are the key properties of 2-chloro-1-(difluoromethyl)-4-isocyanatobenzene?
2-chloro-1-(difluoromethyl)-4-isocyanatobenzene has a molecular weight of 203.58 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(difluoromethyl)-4-isocyanatobenzene is sourced from PubChem (CID 21332206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).