4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline

C9H7BrCl2F3N — CID 107788919

IUPAC4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline
SMILESFC(F)(F)CCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C9H7BrCl2F3N/c10-5-1-2-6(8(12)7(5)11)16-4-3-9(13,14)15/h1-2,16H,3-4H2
InChIKeyCKOFCKXBACNYGB-UHFFFAOYSA-N
MW336.97 g/mol
LogP5.12
Rot. Bonds3

About 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline

4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 107788919) has the molecular formula C9H7BrCl2F3N and a molecular weight of 336.97 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline
PubChem CID107788919
Molecular FormulaC9H7BrCl2F3N
Molecular Weight336.97 g/mol
Exact Mass334.91
IUPAC Name4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline
SMILESFC(F)(F)CCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C9H7BrCl2F3N/c10-5-1-2-6(8(12)7(5)11)16-4-3-9(13,14)15/h1-2,16H,3-4H2
InChIKeyCKOFCKXBACNYGB-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.97
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline 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 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline (CID 107788919) is 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline is FC(F)(F)CCNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is CKOFCKXBACNYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2F3N/c10-5-1-2-6(8(12)7(5)11)16-4-3-9(13,14)15/h1-2,16H,3-4H2.
What are the key properties of 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline?
4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 336.97 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 107788919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).