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

C11H13BrF3N — CID 114982015

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCCC(N)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3N/c1-2-3-10(16)7-4-5-9(12)8(6-7)11(13,14)15/h4-6,10H,2-3,16H2,1H3
InChIKeyVGMPFJRPYDMABG-UHFFFAOYSA-N
MW296.13 g/mol
LogP4.27
Rot. Bonds3

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

1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 114982015) has the molecular formula C11H13BrF3N and a molecular weight of 296.13 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID114982015
Molecular FormulaC11H13BrF3N
Molecular Weight296.13 g/mol
Exact Mass295.02
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCCC(N)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3N/c1-2-3-10(16)7-4-5-9(12)8(6-7)11(13,14)15/h4-6,10H,2-3,16H2,1H3
InChIKeyVGMPFJRPYDMABG-UHFFFAOYSA-N
XLogP4.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-bromo-3-(trifluoromethyl)phenyl]heptan-1-amine
CID 115833310
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine
CID 115848231
4-(1-aminobutyl)-2-(trifluoromethyl)phenol
CID 171922232
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207635
(1S)-1-(3,4-dibromophenyl)butan-1-amine
CID 130739510
(1R)-1-(3,4-dibromophenyl)butan-1-amine
CID 130673463
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-propan-2-yloxyethanamine
CID 105013086
(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
5-[(1R)-1-aminobutyl]-2-bromoaniline
CID 131106140
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine (CID 114982015) is 1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine is CCCC(N)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is VGMPFJRPYDMABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N/c1-2-3-10(16)7-4-5-9(12)8(6-7)11(13,14)15/h4-6,10H,2-3,16H2,1H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 296.13 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 114982015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).