[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone

C13H13BrF3NO — CID 81425967

IUPAC[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Br)c(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C13H13BrF3NO/c14-11-5-4-9(8-10(11)13(15,16)17)12(19)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2
InChIKeyQUQKGUDSIKLPKF-UHFFFAOYSA-N
MW336.15 g/mol
LogP4.09
Rot. Bonds1

About [4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone

[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone (PubChem CID 81425967) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is [4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
PubChem CID81425967
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Br)c(C(F)(F)F)c1)N1CCCCC1
InChIInChI=1S/C13H13BrF3NO/c14-11-5-4-9(8-10(11)13(15,16)17)12(19)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2
InChIKeyQUQKGUDSIKLPKF-UHFFFAOYSA-N
XLogP4.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 81449740
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 138911089
1-[4-bromo-3-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 81449510
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
[4-bromo-3-(trifluoromethyl)phenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103800392
[3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 176508144
[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 102961808
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride
CID 65372007
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone (CID 81425967) is [4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(Br)c(C(F)(F)F)c1)N1CCCCC1.
What is the InChIKey of [4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone?
The InChIKey is QUQKGUDSIKLPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-11-5-4-9(8-10(11)13(15,16)17)12(19)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2.
What are the key properties of [4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone?
[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone has a molecular weight of 336.15 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 81425967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).