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

C12H15BrF3N — CID 106844754

IUPAC4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESFC(F)(F)c1ccc(CNCCCCBr)cc1
InChIInChI=1S/C12H15BrF3N/c13-7-1-2-8-17-9-10-3-5-11(6-4-10)12(14,15)16/h3-6,17H,1-2,7-9H2
InChIKeyPLDQFYFLOLRRNI-UHFFFAOYSA-N
MW310.16 g/mol
LogP3.97
Rot. Bonds6

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

4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine (PubChem CID 106844754) has the molecular formula C12H15BrF3N and a molecular weight of 310.16 g/mol. Its IUPAC name is 4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
PubChem CID106844754
Molecular FormulaC12H15BrF3N
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC Name4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESFC(F)(F)c1ccc(CNCCCCBr)cc1
InChIInChI=1S/C12H15BrF3N/c13-7-1-2-8-17-9-10-3-5-11(6-4-10)12(14,15)16/h3-6,17H,1-2,7-9H2
InChIKeyPLDQFYFLOLRRNI-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115572429
N-[[4-(trifluoromethyl)phenyl]methyl]nonan-1-amine
CID 60669224
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
5-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115325146
6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine
CID 107844502
4-[(4-bromobutylamino)methyl]phenol
CID 106844801
2-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methylamino]pentyl]propane-2-sulfonamide
CID 70939243
5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 114014911
2,2-dimethyl-5-[[4-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 111467443
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
N-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 29042343
3-(3-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 144539851

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The IUPAC name of 4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine (CID 106844754) is 4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for 4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for 4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine is FC(F)(F)c1ccc(CNCCCCBr)cc1.
What is the InChIKey of 4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The InChIKey is PLDQFYFLOLRRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N/c13-7-1-2-8-17-9-10-3-5-11(6-4-10)12(14,15)16/h3-6,17H,1-2,7-9H2.
What are the key properties of 4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine?
4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine has a molecular weight of 310.16 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 106844754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).