1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine

C13H17BrF3N — CID 105017562

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine
SMILESCCC(C)C(NC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H17BrF3N/c1-4-8(2)12(18-3)9-5-6-11(14)10(7-9)13(15,16)17/h5-8,12,18H,4H2,1-3H3
InChIKeyDIRBPWQZNRHTNK-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.77
Rot. Bonds4

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine

1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine (PubChem CID 105017562) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine
PubChem CID105017562
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine
SMILESCCC(C)C(NC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H17BrF3N/c1-4-8(2)12(18-3)9-5-6-11(14)10(7-9)13(15,16)17/h5-8,12,18H,4H2,1-3H3
InChIKeyDIRBPWQZNRHTNK-UHFFFAOYSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylbutyl]hydrazine
CID 105325831
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylethanamine
CID 115781012
1-[4-bromo-3-(trifluoromethyl)phenyl]propan-1-ol
CID 115787663
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006170
[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutyl]hydrazine
CID 105325763
1-(3-fluoro-4-methylphenyl)-N,2-dimethylbutan-1-amine
CID 79446498
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-propan-2-yloxyethanamine
CID 105013086
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
CID 115859577
N,2-dimethyl-1-(4-propan-2-ylphenyl)butan-1-amine
CID 43625326
1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine
CID 114982015
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyclopentyl-N-methylethanamine
CID 115847452
N,2-dimethyl-1-(4-propan-2-yloxyphenyl)butan-1-amine
CID 43485559

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine (CID 105017562) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine is CCC(C)C(NC)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine?
The InChIKey is DIRBPWQZNRHTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-4-8(2)12(18-3)9-5-6-11(14)10(7-9)13(15,16)17/h5-8,12,18H,4H2,1-3H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine has a molecular weight of 324.18 g/mol, XLogP of 4.77, 4 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]-N,2-dimethylbutan-1-amine is sourced from PubChem (CID 105017562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).