3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane

C17H24ClF2NO — CID 143606919

IUPAC3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
SMILESCC.CC(=O)C(CN1CCC(F)(F)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClF2NO.C2H6/c1-11(20)14(12-2-4-13(16)5-3-12)10-19-8-6-15(17,18)7-9-19;1-2/h2-5,14H,6-10H2,1H3;1-2H3
InChIKeyAQXWLRKPWGZLLH-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.77
Rot. Bonds4

About 3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane

3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane (PubChem CID 143606919) has the molecular formula C17H24ClF2NO and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
PubChem CID143606919
Molecular FormulaC17H24ClF2NO
Molecular Weight331.83 g/mol
Exact Mass331.15
IUPAC Name3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
SMILESCC.CC(=O)C(CN1CCC(F)(F)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClF2NO.C2H6/c1-11(20)14(12-2-4-13(16)5-3-12)10-19-8-6-15(17,18)7-9-19;1-2/h2-5,14H,6-10H2,1H3;1-2H3
InChIKeyAQXWLRKPWGZLLH-UHFFFAOYSA-N
XLogP4.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
CID 77427140
(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
CID 71123868
(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one
CID 66767699
2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 59670883
(2R)-2-(4-chlorophenyl)-1-(4-fluoropiperidin-1-yl)-4-methylpentan-3-one
CID 59670872
1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
CID 58458387
3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one
CID 77228787
3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane
CID 143607281
2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)propanoic acid
CID 70677822
(2R)-2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)propanamide
CID 67518927
2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one
CID 162564099
1-[(4-chlorophenyl)methyl]-4,4-difluoropiperidine
CID 165493052

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane?
The IUPAC name of 3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane (CID 143606919) is 3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane is CC.CC(=O)C(CN1CCC(F)(F)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane?
The InChIKey is AQXWLRKPWGZLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2NO.C2H6/c1-11(20)14(12-2-4-13(16)5-3-12)10-19-8-6-15(17,18)7-9-19;1-2/h2-5,14H,6-10H2,1H3;1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane?
3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane has a molecular weight of 331.83 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane is sourced from PubChem (CID 143606919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).