(2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one

C16H21F2NO2 — CID 125129983

IUPAC(2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one
SMILESCC[C@H](OC)C(=O)N1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H21F2NO2/c1-3-15(21-2)16(20)19-8-6-11(7-9-19)12-4-5-13(17)14(18)10-12/h4-5,10-11,15H,3,6-9H2,1-2H3/t15-/m0/s1
InChIKeyQTIFFAKJCLRVRG-HNNXBMFYSA-N
MW297.35 g/mol
LogP3.10
Rot. Bonds4

About (2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one

(2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one (PubChem CID 125129983) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one
PubChem CID125129983
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Name(2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one
SMILESCC[C@H](OC)C(=O)N1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H21F2NO2/c1-3-15(21-2)16(20)19-8-6-11(7-9-19)12-4-5-13(17)14(18)10-12/h4-5,10-11,15H,3,6-9H2,1-2H3/t15-/m0/s1
InChIKeyQTIFFAKJCLRVRG-HNNXBMFYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one?
The IUPAC name of (2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one (CID 125129983) is (2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one.
What is the SMILES notation for (2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one?
The canonical SMILES for (2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one is CC[C@H](OC)C(=O)N1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one?
The InChIKey is QTIFFAKJCLRVRG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-3-15(21-2)16(20)19-8-6-11(7-9-19)12-4-5-13(17)14(18)10-12/h4-5,10-11,15H,3,6-9H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one?
(2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one has a molecular weight of 297.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3,4-difluorophenyl)piperidin-1-yl]-2-methoxybutan-1-one is sourced from PubChem (CID 125129983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).