1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine

C11H10BrF6N — CID 104992641

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
SMILESNC(CCC(F)(F)F)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF6N/c12-8-2-1-6(11(16,17)18)5-7(8)9(19)3-4-10(13,14)15/h1-2,5,9H,3-4,19H2
InChIKeyKJFZSVKTOWAJAI-UHFFFAOYSA-N
MW350.10 g/mol
LogP4.81
Rot. Bonds3

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine

1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 104992641) has the molecular formula C11H10BrF6N and a molecular weight of 350.10 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
PubChem CID104992641
Molecular FormulaC11H10BrF6N
Molecular Weight350.10 g/mol
Exact Mass348.99
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
SMILESNC(CCC(F)(F)F)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF6N/c12-8-2-1-6(11(16,17)18)5-7(8)9(19)3-4-10(13,14)15/h1-2,5,9H,3-4,19H2
InChIKeyKJFZSVKTOWAJAI-UHFFFAOYSA-N
XLogP4.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.10
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226799
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207213
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 105156340
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
CID 171226771
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 28501880
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
(3R)-3-amino-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131873275
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 64566197
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 105014893
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine
CID 115846640

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine (CID 104992641) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine is NC(CCC(F)(F)F)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is KJFZSVKTOWAJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF6N/c12-8-2-1-6(11(16,17)18)5-7(8)9(19)3-4-10(13,14)15/h1-2,5,9H,3-4,19H2.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 350.10 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 104992641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).