[3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone

C13H13BrF3NO — CID 90020499

IUPAC[3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone
SMILESO=C(c1cc(Br)cc(C(F)(F)F)c1)C1CCNCC1
InChIInChI=1S/C13H13BrF3NO/c14-11-6-9(5-10(7-11)13(15,16)17)12(19)8-1-3-18-4-2-8/h5-8,18H,1-4H2
InChIKeyBHUGRLJEQCYHHM-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.65
Rot. Bonds2

About [3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone

[3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone (PubChem CID 90020499) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is [3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone
PubChem CID90020499
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name[3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone
SMILESO=C(c1cc(Br)cc(C(F)(F)F)c1)C1CCNCC1
InChIInChI=1S/C13H13BrF3NO/c14-11-6-9(5-10(7-11)13(15,16)17)12(19)8-1-3-18-4-2-8/h5-8,18H,1-4H2
InChIKeyBHUGRLJEQCYHHM-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone?
The IUPAC name of [3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone (CID 90020499) is [3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone.
What is the SMILES notation for [3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone?
The canonical SMILES for [3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone is O=C(c1cc(Br)cc(C(F)(F)F)c1)C1CCNCC1.
What is the InChIKey of [3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone?
The InChIKey is BHUGRLJEQCYHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-11-6-9(5-10(7-11)13(15,16)17)12(19)8-1-3-18-4-2-8/h5-8,18H,1-4H2.
What are the key properties of [3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone?
[3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone has a molecular weight of 336.15 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone is sourced from PubChem (CID 90020499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).