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

C13H17BrF3N — CID 63416172

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)C)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3N/c1-8(2)6-12(18-3)10-5-4-9(14)7-11(10)13(15,16)17/h4-5,7-8,12,18H,6H2,1-3H3
InChIKeyRBVUZMQBXCMCGX-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.77
Rot. Bonds4

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

1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine (PubChem CID 63416172) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine
PubChem CID63416172
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)C)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3N/c1-8(2)6-12(18-3)10-5-4-9(14)7-11(10)13(15,16)17/h4-5,7-8,12,18H,6H2,1-3H3
InChIKeyRBVUZMQBXCMCGX-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-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 62690862
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
CID 63642769
1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine
CID 112688296
1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methylhexan-1-amine
CID 83161775
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 63416304
1-(5-bromo-2-fluorophenyl)-N,3,5-trimethylhexan-1-amine
CID 114201055
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
1-[4-bromo-2-(trifluoromethyl)phenyl]-1-cycloheptyl-N-methylmethanamine
CID 82932687
[1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-4-methylpentyl]hydrazine
CID 103026706
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine
CID 79177611
2-N-[4-bromo-2-(trifluoromethyl)phenyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65483418

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine (CID 63416172) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine is CNC(CC(C)C)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine?
The InChIKey is RBVUZMQBXCMCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-8(2)6-12(18-3)10-5-4-9(14)7-11(10)13(15,16)17/h4-5,7-8,12,18H,6H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-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-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 63416172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).