[(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol

C13H17F2NO — CID 97135994

IUPAC[(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccccc2)CCC1(F)F
InChIInChI=1S/C13H17F2NO/c14-13(15)6-7-16(9-12(13)10-17)8-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2/t12-/m0/s1
InChIKeyDMXXITLTOBWYSU-LBPRGKRZSA-N
MW241.28 g/mol
LogP2.14
Rot. Bonds3

About [(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol

[(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol (PubChem CID 97135994) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is [(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol
PubChem CID97135994
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name[(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccccc2)CCC1(F)F
InChIInChI=1S/C13H17F2NO/c14-13(15)6-7-16(9-12(13)10-17)8-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2/t12-/m0/s1
InChIKeyDMXXITLTOBWYSU-LBPRGKRZSA-N
XLogP2.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol (CID 97135994) is [(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol is OC[C@@H]1CN(Cc2ccccc2)CCC1(F)F.
What is the InChIKey of [(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol?
The InChIKey is DMXXITLTOBWYSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F2NO/c14-13(15)6-7-16(9-12(13)10-17)8-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2/t12-/m0/s1.
What are the key properties of [(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol?
[(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol has a molecular weight of 241.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzyl-4,4-difluoropiperidin-3-yl]methanol is sourced from PubChem (CID 97135994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).