1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine

C13H17BrF3N — CID 114009971

IUPAC1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(C)C(CBr)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17BrF3N/c1-9(2)12(7-14)18-8-10-3-5-11(6-4-10)13(15,16)17/h3-6,9,12,18H,7-8H2,1-2H3
InChIKeyBCXBASBPDLBXFE-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.21
Rot. Bonds5

About 1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine

1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine (PubChem CID 114009971) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
PubChem CID114009971
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(C)C(CBr)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17BrF3N/c1-9(2)12(7-14)18-8-10-3-5-11(6-4-10)13(15,16)17/h3-6,9,12,18H,7-8H2,1-2H3
InChIKeyBCXBASBPDLBXFE-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentan-3-amine
CID 61468668
2-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 43499702
4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 103776427
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 83188266
1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 107859065
(2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 79253395
2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 65315346
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
N-(1-bromo-4-methylpentan-3-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 106355026
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115572429

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of 1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine (CID 114009971) is 1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for 1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for 1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine is CC(C)C(CBr)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The InChIKey is BCXBASBPDLBXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-9(2)12(7-14)18-8-10-3-5-11(6-4-10)13(15,16)17/h3-6,9,12,18H,7-8H2,1-2H3.
What are the key properties of 1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine has a molecular weight of 324.18 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 114009971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).