3-[(3,5-difluorophenyl)methyl]piperidin-4-one

C12H13F2NO — CID 105404516

IUPAC3-[(3,5-difluorophenyl)methyl]piperidin-4-one
SMILESO=C1CCNCC1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO/c13-10-4-8(5-11(14)6-10)3-9-7-15-2-1-12(9)16/h4-6,9,15H,1-3,7H2
InChIKeyNRTAEDMJPKHBGQ-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.69
Rot. Bonds2

About 3-[(3,5-difluorophenyl)methyl]piperidin-4-one

3-[(3,5-difluorophenyl)methyl]piperidin-4-one (PubChem CID 105404516) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]piperidin-4-one
PubChem CID105404516
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-[(3,5-difluorophenyl)methyl]piperidin-4-one
SMILESO=C1CCNCC1Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO/c13-10-4-8(5-11(14)6-10)3-9-7-15-2-1-12(9)16/h4-6,9,15H,1-3,7H2
InChIKeyNRTAEDMJPKHBGQ-UHFFFAOYSA-N
XLogP1.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-tert-butylphenyl)methyl]piperidin-4-one
CID 82294879
2-[(3,5-difluorophenyl)methyl]-4-methylcyclohexan-1-one
CID 105404505
3-(hydroxymethyl)piperidin-4-one
CID 154392175
3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one
CID 106264603
3-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-one
CID 145128278
2-[(3-bromo-5-fluorophenyl)methyl]cyclopentan-1-one
CID 79702835
3-[(3,5-difluorophenyl)methyl]azepane
CID 105411836
4-[(3,5-difluorophenyl)methyl]piperidine;hydrochloride
CID 86007003
3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
CID 82298629
3-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-one
CID 84630302
(3R)-3-(cyclopropylmethyl)piperidin-4-one
CID 96890245
3-[(7-fluoro-2-methyl-1H-indol-3-yl)methyl]piperidin-4-one
CID 84638147

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]piperidin-4-one?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]piperidin-4-one (CID 105404516) is 3-[(3,5-difluorophenyl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]piperidin-4-one is O=C1CCNCC1Cc1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]piperidin-4-one?
The InChIKey is NRTAEDMJPKHBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c13-10-4-8(5-11(14)6-10)3-9-7-15-2-1-12(9)16/h4-6,9,15H,1-3,7H2.
What are the key properties of 3-[(3,5-difluorophenyl)methyl]piperidin-4-one?
3-[(3,5-difluorophenyl)methyl]piperidin-4-one has a molecular weight of 225.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]piperidin-4-one is sourced from PubChem (CID 105404516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).