4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline

C12H13BrCl2F3N — CID 107788043

IUPAC4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H13BrCl2F3N/c1-7(3-2-6-12(16,17)18)19-9-5-4-8(13)10(14)11(9)15/h4-5,7,19H,2-3,6H2,1H3
InChIKeyTYNWZTJHEIEZNZ-UHFFFAOYSA-N
MW379.05 g/mol
LogP6.29
Rot. Bonds5

About 4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline

4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 107788043) has the molecular formula C12H13BrCl2F3N and a molecular weight of 379.05 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID107788043
Molecular FormulaC12H13BrCl2F3N
Molecular Weight379.05 g/mol
Exact Mass376.96
IUPAC Name4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCC(CCCC(F)(F)F)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H13BrCl2F3N/c1-7(3-2-6-12(16,17)18)19-9-5-4-8(13)10(14)11(9)15/h4-5,7,19H,2-3,6H2,1H3
InChIKeyTYNWZTJHEIEZNZ-UHFFFAOYSA-N
XLogP6.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.05
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 107788043) is 4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline is CC(CCCC(F)(F)F)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is TYNWZTJHEIEZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2F3N/c1-7(3-2-6-12(16,17)18)19-9-5-4-8(13)10(14)11(9)15/h4-5,7,19H,2-3,6H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline?
4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 379.05 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 107788043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).