(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

C14H14BrF4NO — CID 176513305

IUPAC(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1c(F)cc(C(=O)N2CCCC(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C14H14BrF4NO/c1-8-11(15)5-9(6-12(8)16)13(21)20-4-2-3-10(7-20)14(17,18)19/h5-6,10H,2-4,7H2,1H3
InChIKeyISVNLDJEMWXMAU-UHFFFAOYSA-N
MW368.17 g/mol
LogP4.31
Rot. Bonds1

About (3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 176513305) has the molecular formula C14H14BrF4NO and a molecular weight of 368.17 g/mol. Its IUPAC name is (3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID176513305
Molecular FormulaC14H14BrF4NO
Molecular Weight368.17 g/mol
Exact Mass367.02
IUPAC Name(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1c(F)cc(C(=O)N2CCCC(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C14H14BrF4NO/c1-8-11(15)5-9(6-12(8)16)13(21)20-4-2-3-10(7-20)14(17,18)19/h5-6,10H,2-4,7H2,1H3
InChIKeyISVNLDJEMWXMAU-UHFFFAOYSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103841477
(3-bromo-5-fluoro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 176513313
(3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 172646628
(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
(5-methyl-1H-pyrazol-3-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 129367196
pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830
pyridin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone chloride
CID 21235844
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46674111
methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate
CID 171662797
[3-(2-bromophenyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 170459985
(3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 176513315
(4-bromo-1-methylpyrazol-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 171384981

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 176513305) is (3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is Cc1c(F)cc(C(=O)N2CCCC(C(F)(F)F)C2)cc1Br.
What is the InChIKey of (3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is ISVNLDJEMWXMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF4NO/c1-8-11(15)5-9(6-12(8)16)13(21)20-4-2-3-10(7-20)14(17,18)19/h5-6,10H,2-4,7H2,1H3.
What are the key properties of (3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 368.17 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 176513305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).