1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one

C14H17BrF3NO — CID 62612328

IUPAC1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one
SMILESCCCN(CCC(=O)c1cccc(Br)c1)CC(F)(F)F
InChIInChI=1S/C14H17BrF3NO/c1-2-7-19(10-14(16,17)18)8-6-13(20)11-4-3-5-12(15)9-11/h3-5,9H,2,6-8,10H2,1H3
InChIKeyZSVWKIVOBQHCSS-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.30
Rot. Bonds7

About 1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one

1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one (PubChem CID 62612328) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one
PubChem CID62612328
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one
SMILESCCCN(CCC(=O)c1cccc(Br)c1)CC(F)(F)F
InChIInChI=1S/C14H17BrF3NO/c1-2-7-19(10-14(16,17)18)8-6-13(20)11-4-3-5-12(15)9-11/h3-5,9H,2,6-8,10H2,1H3
InChIKeyZSVWKIVOBQHCSS-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 62611994
1-(3-bromophenyl)butan-1-one
CID 18417701
1-(3-fluorophenyl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010701
1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one
CID 63700510
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)dodecan-1-one
CID 146009457
3-[ethyl(propyl)amino]-1-phenylpropan-1-one
CID 62614249
1-(3-bromophenyl)hex-4-yn-1-one
CID 104803054
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1-(4-methylphenyl)propan-1-one
CID 107486425
3-[cyclopropylmethyl(propyl)amino]-1-(3-fluorophenyl)propan-1-one
CID 62618352
1-(4-bromophenyl)-3-[2-hydroxyethyl(propyl)amino]propan-1-one
CID 62612995

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one (CID 62612328) is 1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one is CCCN(CCC(=O)c1cccc(Br)c1)CC(F)(F)F.
What is the InChIKey of 1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one?
The InChIKey is ZSVWKIVOBQHCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c1-2-7-19(10-14(16,17)18)8-6-13(20)11-4-3-5-12(15)9-11/h3-5,9H,2,6-8,10H2,1H3.
What are the key properties of 1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one?
1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one has a molecular weight of 352.19 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[propyl(2,2,2-trifluoroethyl)amino]propan-1-one is sourced from PubChem (CID 62612328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).