Halocarban

C₁₄H₉Cl₂F₃N₂O — CID 9719

About Halocarban

Halocarban (PubChem CID 9719) has the molecular formula C₁₄H₉Cl₂F₃N₂O and a molecular weight of 349.14 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: Halocarban
• PubChem CID: 9719
• Molecular Formula: C₁₄H₉Cl₂F₃N₂O
• Molecular Weight: 349.14 g/mol
• Exact Mass: 348.00
• IUPAC Name: 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)
• InChIKey: ZFSXZJXLKAJIGS-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.14
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of Halocarban?

The IUPAC name of Halocarban (CID 9719) is 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for Halocarban?

The canonical SMILES for Halocarban is O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of Halocarban?

The InChIKey is ZFSXZJXLKAJIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22).

What are the key properties of Halocarban?

Halocarban has a molecular weight of 349.14 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Halocarban is sourced from PubChem (CID 9719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 9719 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3108 — approved-drug record (CC BY-SA 4.0)

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