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

C10H4BrClF9N — CID 89106193

IUPAC4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline
SMILESNc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1C(F)(F)F
InChIInChI=1S/C10H4BrClF9N/c11-9(17,18)7(13,10(19,20)21)3-1-4(8(14,15)16)6(22)5(12)2-3/h1-2H,22H2
InChIKeyIRKOOPJFUOUBIO-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.66
Rot. Bonds2

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

4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline (PubChem CID 89106193) has the molecular formula C10H4BrClF9N and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline
PubChem CID89106193
Molecular FormulaC10H4BrClF9N
Molecular Weight424.49 g/mol
Exact Mass422.91
IUPAC Name4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline
SMILESNc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1C(F)(F)F
InChIInChI=1S/C10H4BrClF9N/c11-9(17,18)7(13,10(19,20)21)3-1-4(8(14,15)16)6(22)5(12)2-3/h1-2H,22H2
InChIKeyIRKOOPJFUOUBIO-UHFFFAOYSA-N
XLogP5.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.66
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-(trifluoromethyl)aniline?
The IUPAC name of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline (CID 89106193) is 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline?
The canonical SMILES for 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline is Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1C(F)(F)F.
What is the InChIKey of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline?
The InChIKey is IRKOOPJFUOUBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClF9N/c11-9(17,18)7(13,10(19,20)21)3-1-4(8(14,15)16)6(22)5(12)2-3/h1-2H,22H2.
What are the key properties of 4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline?
4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethyl)aniline has a molecular weight of 424.49 g/mol, XLogP of 5.66, 2 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-(trifluoromethyl)aniline is sourced from PubChem (CID 89106193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).