2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone

C14H14BrClF3NO — CID 176516015

IUPAC2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)c(Cl)c1)N1CCCCC1C(F)(F)F
InChIInChI=1S/C14H14BrClF3NO/c15-10-5-4-9(7-11(10)16)8-13(21)20-6-2-1-3-12(20)14(17,18)19/h4-5,7,12H,1-3,6,8H2
InChIKeyULTPNPHVBOUUTO-UHFFFAOYSA-N
MW384.62 g/mol
LogP4.59
Rot. Bonds2

About 2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone

2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 176516015) has the molecular formula C14H14BrClF3NO and a molecular weight of 384.62 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID176516015
Molecular FormulaC14H14BrClF3NO
Molecular Weight384.62 g/mol
Exact Mass382.99
IUPAC Name2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)c(Cl)c1)N1CCCCC1C(F)(F)F
InChIInChI=1S/C14H14BrClF3NO/c15-10-5-4-9(7-11(10)16)8-13(21)20-6-2-1-3-12(20)14(17,18)19/h4-5,7,12H,1-3,6,8H2
InChIKeyULTPNPHVBOUUTO-UHFFFAOYSA-N
XLogP4.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-ethenyl-4-methoxyphenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
CID 176516168
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
2-thiophen-2-yl-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
CID 91815998
2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone
CID 86306254
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 176516010
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 167892257
2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103581539

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone (CID 176516015) is 2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(Cc1ccc(Br)c(Cl)c1)N1CCCCC1C(F)(F)F.
What is the InChIKey of 2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is ULTPNPHVBOUUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClF3NO/c15-10-5-4-9(7-11(10)16)8-13(21)20-6-2-1-3-12(20)14(17,18)19/h4-5,7,12H,1-3,6,8H2.
What are the key properties of 2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone?
2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 384.62 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chlorophenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 176516015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).