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

C10H7BrClF6N — CID 89212733

IUPAC2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline
SMILESCC(F)(c1cc(Cl)c(N)c(Br)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7BrClF6N/c1-8(13,9(14,15)10(16,17)18)4-2-5(11)7(19)6(12)3-4/h2-3H,19H2,1H3
InChIKeyCIGUVOFBQVVAQY-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.07
Rot. Bonds2

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

2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline (PubChem CID 89212733) has the molecular formula C10H7BrClF6N and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline
PubChem CID89212733
Molecular FormulaC10H7BrClF6N
Molecular Weight370.52 g/mol
Exact Mass368.94
IUPAC Name2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline
SMILESCC(F)(c1cc(Cl)c(N)c(Br)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7BrClF6N/c1-8(13,9(14,15)10(16,17)18)4-2-5(11)7(19)6(12)3-4/h2-3H,19H2,1H3
InChIKeyCIGUVOFBQVVAQY-UHFFFAOYSA-N
XLogP5.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline?
The IUPAC name of 2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline (CID 89212733) is 2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline?
The canonical SMILES for 2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline is CC(F)(c1cc(Cl)c(N)c(Br)c1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline?
The InChIKey is CIGUVOFBQVVAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF6N/c1-8(13,9(14,15)10(16,17)18)4-2-5(11)7(19)6(12)3-4/h2-3H,19H2,1H3.
What are the key properties of 2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline?
2-bromo-6-chloro-4-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline has a molecular weight of 370.52 g/mol, XLogP of 5.07, 2 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-(2,3,3,4,4,4-hexafluorobutan-2-yl)aniline is sourced from PubChem (CID 89212733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).