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

C13H12BrClF3NO — CID 103841477

IUPAC(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Br)c1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H12BrClF3NO/c14-10-6-8(3-4-11(10)15)12(20)19-5-1-2-9(7-19)13(16,17)18/h3-4,6,9H,1-2,5,7H2
InChIKeyPPLVUTYNWVQTMA-UHFFFAOYSA-N
MW370.60 g/mol
LogP4.52
Rot. Bonds1

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

(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 103841477) has the molecular formula C13H12BrClF3NO and a molecular weight of 370.60 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID103841477
Molecular FormulaC13H12BrClF3NO
Molecular Weight370.60 g/mol
Exact Mass368.97
IUPAC Name(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(Br)c1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H12BrClF3NO/c14-10-6-8(3-4-11(10)15)12(20)19-5-1-2-9(7-19)13(16,17)18/h3-4,6,9H,1-2,5,7H2
InChIKeyPPLVUTYNWVQTMA-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.60
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239
(3-bromo-4-chlorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 107993582
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 41440360
1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile
CID 114025845
(2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51922925
(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 176513305
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
(3-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103841992
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
[3-(2-bromophenyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 170459985
[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 172647493

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 103841477) is (3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(Br)c1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is PPLVUTYNWVQTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClF3NO/c14-10-6-8(3-4-11(10)15)12(20)19-5-1-2-9(7-19)13(16,17)18/h3-4,6,9H,1-2,5,7H2.
What are the key properties of (3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 370.60 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 103841477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).