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

C11H13BrF3NO — CID 117496679

IUPAC3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
SMILESCOc1c(Br)cc(C(F)(F)F)cc1CCCN
InChIInChI=1S/C11H13BrF3NO/c1-17-10-7(3-2-4-16)5-8(6-9(10)12)11(13,14)15/h5-6H,2-4,16H2,1H3
InChIKeyIOGBOOPBQUSZPB-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.37
Rot. Bonds4

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

3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 117496679) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID117496679
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
SMILESCOc1c(Br)cc(C(F)(F)F)cc1CCCN
InChIInChI=1S/C11H13BrF3NO/c1-17-10-7(3-2-4-16)5-8(6-9(10)12)11(13,14)15/h5-6H,2-4,16H2,1H3
InChIKeyIOGBOOPBQUSZPB-UHFFFAOYSA-N
XLogP3.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
CID 117422606
O-[[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117482825
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
CID 117407119
4-(3-aminopropyl)-2-bromo-6-fluoro-3-methoxyphenol
CID 84811292
1-bromo-2-methoxy-3-methylsulfanyl-5-(trifluoromethyl)benzene
CID 164895108
2-amino-2-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]ethanol
CID 117499018
4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
CID 117452182
3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 53434374
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684
3-(2-bromo-4-methoxyphenyl)propan-1-amine
CID 82622371
3-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-amine
CID 83887887
1-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 117478322

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine (CID 117496679) is 3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine is COc1c(Br)cc(C(F)(F)F)cc1CCCN.
What is the InChIKey of 3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is IOGBOOPBQUSZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-17-10-7(3-2-4-16)5-8(6-9(10)12)11(13,14)15/h5-6H,2-4,16H2,1H3.
What are the key properties of 3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine?
3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 312.13 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 117496679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).