1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene

C14H5F5N2O2 — CID 87989114

IUPAC1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene
SMILESO=C=Nc1ccc(F)c(F)c1.O=C=Nc1ccc(F)c(F)c1F
InChIInChI=1S/C7H2F3NO.C7H3F2NO/c8-4-1-2-5(11-3-12)7(10)6(4)9;8-6-2-1-5(10-4-11)3-7(6)9/h1-2H;1-3H
InChIKeyIWTOWLARAFVVAF-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.00
Rot. Bonds2

About 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene

1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene (PubChem CID 87989114) has the molecular formula C14H5F5N2O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene.

Molecular Properties

Compound Name1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene
PubChem CID87989114
Molecular FormulaC14H5F5N2O2
Molecular Weight328.20 g/mol
Exact Mass328.03
IUPAC Name1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene
SMILESO=C=Nc1ccc(F)c(F)c1.O=C=Nc1ccc(F)c(F)c1F
InChIInChI=1S/C7H2F3NO.C7H3F2NO/c8-4-1-2-5(11-3-12)7(10)6(4)9;8-6-2-1-5(10-4-11)3-7(6)9/h1-2H;1-3H
InChIKeyIWTOWLARAFVVAF-UHFFFAOYSA-N
XLogP4.00
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene?
The IUPAC name of 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene (CID 87989114) is 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene.
What is the SMILES notation for 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene?
The canonical SMILES for 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene is O=C=Nc1ccc(F)c(F)c1.O=C=Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene?
The InChIKey is IWTOWLARAFVVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3NO.C7H3F2NO/c8-4-1-2-5(11-3-12)7(10)6(4)9;8-6-2-1-5(10-4-11)3-7(6)9/h1-2H;1-3H.
What are the key properties of 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene?
1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene has a molecular weight of 328.20 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene is sourced from PubChem (CID 87989114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).