(1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol

C14H20F2N2O — CID 170414658

IUPAC(1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol
SMILESO[C@H](C(F)F)[C@@]1(NCc2ccccc2)CCCNC1
InChIInChI=1S/C14H20F2N2O/c15-13(16)12(19)14(7-4-8-17-10-14)18-9-11-5-2-1-3-6-11/h1-3,5-6,12-13,17-19H,4,7-10H2/t12-,14-/m1/s1
InChIKeyUXQSMBQBMNHXLF-TZMCWYRMSA-N
MW270.32 g/mol
LogP1.52
Rot. Bonds5

About (1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170414658) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol
PubChem CID170414658
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol
SMILESO[C@H](C(F)F)[C@@]1(NCc2ccccc2)CCCNC1
InChIInChI=1S/C14H20F2N2O/c15-13(16)12(19)14(7-4-8-17-10-14)18-9-11-5-2-1-3-6-11/h1-3,5-6,12-13,17-19H,4,7-10H2/t12-,14-/m1/s1
InChIKeyUXQSMBQBMNHXLF-TZMCWYRMSA-N
XLogP1.52
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[(3-methylpiperidin-3-yl)methyl]urea
CID 107654302
3-benzyl-3-(fluoromethyl)piperidine
CID 84779719
(1S)-1-[(3R)-3-(benzylamino)-1-[6-(3,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)-3-pyridinyl]azepan-3-yl]-2,2-difluoroethanol
CID 176722430
N-benzyl-1-methylcyclopentan-1-amine;hydrochloride
CID 171397400
1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600
N-benzyl-1-phenylcyclohexan-1-amine
CID 76851721
[3-(2-phenylethyl)piperidin-3-yl]methanol;hydrochloride
CID 154924786
(3R)-3-(benzylamino)-3-propan-2-ylpiperidin-2-one
CID 95654548
1-[3-(benzylamino)-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(hydroxymethyl)pyridazin-3-yl]piperidin-3-yl]-2,2-difluoroethanol;ethane
CID 170601214
3-amino-N-benzylpyrrolidine-3-carboxamide
CID 101010399
7-benzyl-2,7-diazaspiro[5.6]dodecane
CID 82623667
[1-(benzylamino)-2,2-dimethylcyclohexyl]methanol
CID 79852336

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol (CID 170414658) is (1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol is O[C@H](C(F)F)[C@@]1(NCc2ccccc2)CCCNC1.
What is the InChIKey of (1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol?
The InChIKey is UXQSMBQBMNHXLF-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H20F2N2O/c15-13(16)12(19)14(7-4-8-17-10-14)18-9-11-5-2-1-3-6-11/h1-3,5-6,12-13,17-19H,4,7-10H2/t12-,14-/m1/s1.
What are the key properties of (1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol?
(1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 270.32 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R)-3-(benzylamino)piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170414658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).