1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H15BrF3NO2 — CID 103207108

IUPAC1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCOc1ccc(C(N)CCOCC(F)(F)F)cc1Br
InChIInChI=1S/C12H15BrF3NO2/c1-18-11-3-2-8(6-9(11)13)10(17)4-5-19-7-12(14,15)16/h2-3,6,10H,4-5,7,17H2,1H3
InChIKeySOPFNCXKZUNXGG-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.43
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103207108) has the molecular formula C12H15BrF3NO2 and a molecular weight of 342.16 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103207108
Molecular FormulaC12H15BrF3NO2
Molecular Weight342.16 g/mol
Exact Mass341.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCOc1ccc(C(N)CCOCC(F)(F)F)cc1Br
InChIInChI=1S/C12H15BrF3NO2/c1-18-11-3-2-8(6-9(11)13)10(17)4-5-19-7-12(14,15)16/h2-3,6,10H,4-5,7,17H2,1H3
InChIKeySOPFNCXKZUNXGG-UHFFFAOYSA-N
XLogP3.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826770
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171205902
(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313051
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
N-[1-(3-bromo-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207350
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515338
1-(2-bromo-4,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207094
1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine
CID 114977597

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103207108) is 1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is COc1ccc(C(N)CCOCC(F)(F)F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is SOPFNCXKZUNXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2/c1-18-11-3-2-8(6-9(11)13)10(17)4-5-19-7-12(14,15)16/h2-3,6,10H,4-5,7,17H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 342.16 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103207108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).