(3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone

C13H13BrF3NO — CID 176513315

IUPAC(3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
SMILESCc1c(F)cc(C(=O)N2CCC(F)(F)CC2)cc1Br
InChIInChI=1S/C13H13BrF3NO/c1-8-10(14)6-9(7-11(8)15)12(19)18-4-2-13(16,17)3-5-18/h6-7H,2-5H2,1H3
InChIKeyOXDGZJUPJDQNJU-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.77
Rot. Bonds1

About (3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone

(3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 176513315) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is (3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID176513315
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name(3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone
SMILESCc1c(F)cc(C(=O)N2CCC(F)(F)CC2)cc1Br
InChIInChI=1S/C13H13BrF3NO/c1-8-10(14)6-9(7-11(8)15)12(19)18-4-2-13(16,17)3-5-18/h6-7H,2-5H2,1H3
InChIKeyOXDGZJUPJDQNJU-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-5-fluoro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 176513313
(4,4-difluoropiperidin-1-yl)-(2,6-dimethyl-4-pyridinyl)methanone
CID 77094058
(4,4-difluoropiperidin-1-yl)-(5-fluoro-6-methyl-3-pyridinyl)methanone
CID 168987947
2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile
CID 170172579
(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 176513305
(3-bromo-4-methylsulfonylphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 175686516
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282660
(3,5-dibromophenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 155289431
(3-amino-5-fluoro-4-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63156628
3-amino-5-(4,4-difluoropiperidine-1-carbonyl)benzamide
CID 171662837
(3-bromo-5-fluoro-4-methylphenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471480

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of (3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone (CID 176513315) is (3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for (3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone is Cc1c(F)cc(C(=O)N2CCC(F)(F)CC2)cc1Br.
What is the InChIKey of (3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is OXDGZJUPJDQNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c1-8-10(14)6-9(7-11(8)15)12(19)18-4-2-13(16,17)3-5-18/h6-7H,2-5H2,1H3.
What are the key properties of (3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone?
(3-bromo-5-fluoro-4-methylphenyl)-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 336.15 g/mol, XLogP of 3.77, 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)-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 176513315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).