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

C10H5BrClF8N — CID 89106229

IUPAC4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline
SMILESNc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1C(F)F
InChIInChI=1S/C10H5BrClF8N/c11-9(16,17)8(15,10(18,19)20)3-1-4(7(13)14)6(21)5(12)2-3/h1-2,7H,21H2
InChIKeyJGYWWYZJMXFELC-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.57
Rot. Bonds3

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

4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline (PubChem CID 89106229) has the molecular formula C10H5BrClF8N and a molecular weight of 406.50 g/mol. Its IUPAC name is 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline.

Molecular Properties

Compound Name4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline
PubChem CID89106229
Molecular FormulaC10H5BrClF8N
Molecular Weight406.50 g/mol
Exact Mass404.92
IUPAC Name4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline
SMILESNc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1C(F)F
InChIInChI=1S/C10H5BrClF8N/c11-9(16,17)8(15,10(18,19)20)3-1-4(7(13)14)6(21)5(12)2-3/h1-2,7H,21H2
InChIKeyJGYWWYZJMXFELC-UHFFFAOYSA-N
XLogP5.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline?
The IUPAC name of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline (CID 89106229) is 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline.
What is the SMILES notation for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline?
The canonical SMILES for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline is Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1C(F)F.
What is the InChIKey of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline?
The InChIKey is JGYWWYZJMXFELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClF8N/c11-9(16,17)8(15,10(18,19)20)3-1-4(7(13)14)6(21)5(12)2-3/h1-2,7H,21H2.
What are the key properties of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline?
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline has a molecular weight of 406.50 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethyl)aniline is sourced from PubChem (CID 89106229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).