1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine

C12H15BrF3N — CID 62690862

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3N/c1-7(2)5-11(17)9-4-3-8(13)6-10(9)12(14,15)16/h3-4,6-7,11H,5,17H2,1-2H3
InChIKeyJRLGJKUQNINFCO-UHFFFAOYSA-N
MW310.16 g/mol
LogP4.51
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine (PubChem CID 62690862) has the molecular formula C12H15BrF3N and a molecular weight of 310.16 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
PubChem CID62690862
Molecular FormulaC12H15BrF3N
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3N/c1-7(2)5-11(17)9-4-3-8(13)6-10(9)12(14,15)16/h3-4,6-7,11H,5,17H2,1-2H3
InChIKeyJRLGJKUQNINFCO-UHFFFAOYSA-N
XLogP4.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methylhexan-1-amine
CID 83161775
1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine
CID 63416172
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 64566197
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-ethoxyethanamine
CID 79574373
(1R)-1-(4-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 171204790
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171208837
1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine
CID 63642768
(1S)-1-[4-bromo-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-1-amine
CID 150554354
1-(5-bromo-2-chlorophenyl)-3-methylbutan-1-amine
CID 83988607
2-(5-bromo-3-pyridinyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanamine
CID 104801818
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine (CID 62690862) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine is CC(C)CC(N)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The InChIKey is JRLGJKUQNINFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N/c1-7(2)5-11(17)9-4-3-8(13)6-10(9)12(14,15)16/h3-4,6-7,11H,5,17H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine has a molecular weight of 310.16 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine is sourced from PubChem (CID 62690862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).