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

C10H6BrClF7N — CID 91559891

IUPAC2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline
SMILESNc1c(Cl)cc(C(F)(CC(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C10H6BrClF7N/c11-5-1-4(2-6(12)7(5)20)8(13,10(17,18)19)3-9(14,15)16/h1-2H,3,20H2
InChIKeyBHDBCCLHPRKHMH-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.36
Rot. Bonds2

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

2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline (PubChem CID 91559891) has the molecular formula C10H6BrClF7N and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline
PubChem CID91559891
Molecular FormulaC10H6BrClF7N
Molecular Weight388.51 g/mol
Exact Mass386.93
IUPAC Name2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline
SMILESNc1c(Cl)cc(C(F)(CC(F)(F)F)C(F)(F)F)cc1Br
InChIInChI=1S/C10H6BrClF7N/c11-5-1-4(2-6(12)7(5)20)8(13,10(17,18)19)3-9(14,15)16/h1-2H,3,20H2
InChIKeyBHDBCCLHPRKHMH-UHFFFAOYSA-N
XLogP5.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline?
The IUPAC name of 2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline (CID 91559891) is 2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline?
The canonical SMILES for 2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline is Nc1c(Cl)cc(C(F)(CC(F)(F)F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline?
The InChIKey is BHDBCCLHPRKHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClF7N/c11-5-1-4(2-6(12)7(5)20)8(13,10(17,18)19)3-9(14,15)16/h1-2H,3,20H2.
What are the key properties of 2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline?
2-bromo-6-chloro-4-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline has a molecular weight of 388.51 g/mol, XLogP of 5.36, 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-(1,1,1,2,4,4,4-heptafluorobutan-2-yl)aniline is sourced from PubChem (CID 91559891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).