2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine

C12H15BrF3NO — CID 79441826

IUPAC2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESNCC(CCOCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrF3NO/c13-11-3-1-9(2-4-11)10(7-17)5-6-18-8-12(14,15)16/h1-4,10H,5-8,17H2
InChIKeyMKEMQPFVZFLLGX-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.46
Rot. Bonds6

About 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine

2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 79441826) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID79441826
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESNCC(CCOCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrF3NO/c13-11-3-1-9(2-4-11)10(7-17)5-6-18-8-12(14,15)16/h1-4,10H,5-8,17H2
InChIKeyMKEMQPFVZFLLGX-UHFFFAOYSA-N
XLogP3.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 79442186
2-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62530373
2-(4-bromophenyl)-4-methoxybutan-1-amine
CID 79441671
2-(4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 106706114
2-(4-fluorophenyl)-4-(3-methylbutoxy)butan-1-amine
CID 79442251
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 79441142
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147983
1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene
CID 106459673
2-(4-bromophenyl)-4-(2-methoxyphenoxy)butan-1-amine
CID 79429853
N-ethyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 79436142
2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62515575
1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207108

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 79441826) is 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine is NCC(CCOCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is MKEMQPFVZFLLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c13-11-3-1-9(2-4-11)10(7-17)5-6-18-8-12(14,15)16/h1-4,10H,5-8,17H2.
What are the key properties of 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 326.16 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 79441826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).