2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine

C11H13BrF3NO — CID 117496682

IUPAC2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
SMILESCOc1c(Br)cc(C(C)CN)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c1-6(5-16)7-3-8(11(13,14)15)10(17-2)9(12)4-7/h3-4,6H,5,16H2,1-2H3
InChIKeyCXXBOEYTJQEVPM-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.54
Rot. Bonds3

About 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine

2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 117496682) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID117496682
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
SMILESCOc1c(Br)cc(C(C)CN)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c1-6(5-16)7-3-8(11(13,14)15)10(17-2)9(12)4-7/h3-4,6H,5,16H2,1-2H3
InChIKeyCXXBOEYTJQEVPM-UHFFFAOYSA-N
XLogP3.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-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

6-(1-aminopropan-2-yl)-4-bromo-2-fluoro-3-methoxyphenol
CID 84811300
2-(3-bromo-4-cyclopropyloxy-5-methoxyphenyl)propan-1-amine
CID 117483716
2-amino-1-[5-bromo-2-methoxy-3-(trifluoromethyl)phenyl]ethanol
CID 117499005
2-(3-bromo-2-methoxy-5-propan-2-ylphenyl)propan-2-amine
CID 117461457
1-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]ethanamine
CID 84706946
2-[2-bromo-6-(trifluoromethyl)phenyl]propan-1-amine
CID 117452946
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)propan-1-amine
CID 117433026
2-(3,4-dimethoxy-5-methylphenyl)propan-1-amine
CID 117299386
5-bromo-1-(bromomethyl)-2-methoxy-3-(trifluoromethyl)benzene
CID 130153862
2-(1-aminopropan-2-yl)-6-bromo-3,4-dimethoxyphenol
CID 117468539
1-bromo-5-(3,3-dichloroprop-2-enoxy)-2-methoxy-3-(trifluoromethyl)benzene
CID 18725418
2-(3-methoxy-5-methylphenyl)propan-1-amine
CID 83696098

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine (CID 117496682) is 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine is COc1c(Br)cc(C(C)CN)cc1C(F)(F)F.
What is the InChIKey of 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is CXXBOEYTJQEVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-6(5-16)7-3-8(11(13,14)15)10(17-2)9(12)4-7/h3-4,6H,5,16H2,1-2H3.
What are the key properties of 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine?
2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 312.13 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 117496682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).