2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

C9H4BrClF7N — CID 87088086

IUPAC2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
SMILESNc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H4BrClF7N/c10-4-1-3(2-5(11)6(4)19)7(12,8(13,14)15)9(16,17)18/h1-2H,19H2
InChIKeyZSHPOAKREZIRQW-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.97
Rot. Bonds1

About 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline (PubChem CID 87088086) has the molecular formula C9H4BrClF7N and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
PubChem CID87088086
Molecular FormulaC9H4BrClF7N
Molecular Weight374.48 g/mol
Exact Mass372.91
IUPAC Name2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
SMILESNc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H4BrClF7N/c10-4-1-3(2-5(11)6(4)19)7(12,8(13,14)15)9(16,17)18/h1-2H,19H2
InChIKeyZSHPOAKREZIRQW-UHFFFAOYSA-N
XLogP4.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)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 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The IUPAC name of 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline (CID 87088086) is 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The canonical SMILES for 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline is Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The InChIKey is ZSHPOAKREZIRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClF7N/c10-4-1-3(2-5(11)6(4)19)7(12,8(13,14)15)9(16,17)18/h1-2H,19H2.
What are the key properties of 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline has a molecular weight of 374.48 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline is sourced from PubChem (CID 87088086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).