1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone

C13H15BrF3NO3 — CID 107481321

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(CCO)CC(F)(F)F)cc1Br
InChIInChI=1S/C13H15BrF3NO3/c1-21-12-3-2-9(6-10(12)14)11(20)7-18(4-5-19)8-13(15,16)17/h2-3,6,19H,4-5,7-8H2,1H3
InChIKeyLBZXDTHHDGTMCJ-UHFFFAOYSA-N
MW370.17 g/mol
LogP2.50
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone (PubChem CID 107481321) has the molecular formula C13H15BrF3NO3 and a molecular weight of 370.17 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone
PubChem CID107481321
Molecular FormulaC13H15BrF3NO3
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(CCO)CC(F)(F)F)cc1Br
InChIInChI=1S/C13H15BrF3NO3/c1-21-12-3-2-9(6-10(12)14)11(20)7-18(4-5-19)8-13(15,16)17/h2-3,6,19H,4-5,7-8H2,1H3
InChIKeyLBZXDTHHDGTMCJ-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone
CID 62029753
3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492573
1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone
CID 62035204
1-(3-bromo-4-methoxyphenyl)-2-[cyclopropyl(2-hydroxyethyl)amino]ethanone
CID 62030716
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1-(2-methoxy-4-methylphenyl)ethanone
CID 107481289
2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 62051250
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
2-[(3,4-dimethoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485867
2-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680952
1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone
CID 114237489

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone (CID 107481321) is 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone is COc1ccc(C(=O)CN(CCO)CC(F)(F)F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone?
The InChIKey is LBZXDTHHDGTMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO3/c1-21-12-3-2-9(6-10(12)14)11(20)7-18(4-5-19)8-13(15,16)17/h2-3,6,19H,4-5,7-8H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone has a molecular weight of 370.17 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]ethanone is sourced from PubChem (CID 107481321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).