NIFKARXCPBAXBH-UHFFFAOYSA-N

C₈H₄ClF₂NO — CID 159788156

About NIFKARXCPBAXBH-UHFFFAOYSA-N

NIFKARXCPBAXBH-UHFFFAOYSA-N (PubChem CID 159788156) has the molecular formula C₈H₄ClF₂NO and a molecular weight of 203.58 g/mol. Its IUPAC name is 2-chloro-4-(difluoromethyl)-1-isocyanatobenzene.

Molecular Properties

• Compound Name: NIFKARXCPBAXBH-UHFFFAOYSA-N
• PubChem CID: 159788156
• Molecular Formula: C₈H₄ClF₂NO
• Molecular Weight: 203.58 g/mol
• Exact Mass: 202.99
• IUPAC Name: 2-chloro-4-(difluoromethyl)-1-isocyanatobenzene
• SMILES: O=C=Nc1ccc(C(F)F)cc1Cl
• InChI: InChI=1S/C8H4ClF2NO/c9-6-3-5(8(10)11)1-2-7(6)12-4-13/h1-3,8H
• InChIKey: NIFKARXCPBAXBH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	203.58
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of NIFKARXCPBAXBH-UHFFFAOYSA-N?

The IUPAC name of NIFKARXCPBAXBH-UHFFFAOYSA-N (CID 159788156) is 2-chloro-4-(difluoromethyl)-1-isocyanatobenzene.

What is the SMILES notation for NIFKARXCPBAXBH-UHFFFAOYSA-N?

The canonical SMILES for NIFKARXCPBAXBH-UHFFFAOYSA-N is O=C=Nc1ccc(C(F)F)cc1Cl.

What is the InChIKey of NIFKARXCPBAXBH-UHFFFAOYSA-N?

The InChIKey is NIFKARXCPBAXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO/c9-6-3-5(8(10)11)1-2-7(6)12-4-13/h1-3,8H.

What are the key properties of NIFKARXCPBAXBH-UHFFFAOYSA-N?

NIFKARXCPBAXBH-UHFFFAOYSA-N 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 NIFKARXCPBAXBH-UHFFFAOYSA-N is sourced from PubChem (CID 159788156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159788156 — identifiers, structure, computed properties (public domain)

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