[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone

C18H23F2NO — CID 45226209

IUPAC[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CCCC(CCc3c(F)cccc3F)C2)CC1
InChIInChI=1S/C18H23F2NO/c1-18(9-10-18)17(22)21-11-3-4-13(12-21)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,13H,3-4,7-12H2,1H3
InChIKeyNMLKEPJPYYOZCU-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.94
Rot. Bonds4

About [3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone

[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone (PubChem CID 45226209) has the molecular formula C18H23F2NO and a molecular weight of 307.38 g/mol. Its IUPAC name is [3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
PubChem CID45226209
Molecular FormulaC18H23F2NO
Molecular Weight307.38 g/mol
Exact Mass307.17
IUPAC Name[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2CCCC(CCc3c(F)cccc3F)C2)CC1
InChIInChI=1S/C18H23F2NO/c1-18(9-10-18)17(22)21-11-3-4-13(12-21)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,13H,3-4,7-12H2,1H3
InChIKeyNMLKEPJPYYOZCU-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone (CID 45226209) is [3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone is CC1(C(=O)N2CCCC(CCc3c(F)cccc3F)C2)CC1.
What is the InChIKey of [3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is NMLKEPJPYYOZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO/c1-18(9-10-18)17(22)21-11-3-4-13(12-21)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,13H,3-4,7-12H2,1H3.
What are the key properties of [3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone?
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 307.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 45226209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).