3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 129446262

IUPAC3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile
SMILESC[C@H]1CCN(c2cc(C#N)ccc2C(F)(F)F)C[C@H]1O
InChIInChI=1S/C14H15F3N2O/c1-9-4-5-19(8-13(9)20)12-6-10(7-18)2-3-11(12)14(15,16)17/h2-3,6,9,13,20H,4-5,8H2,1H3/t9-,13+/m0/s1
InChIKeyQSKDHPXBVLDEGU-TVQRCGJNSA-N
MW284.28 g/mol
LogP2.78
Rot. Bonds1

About 3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile

3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile (PubChem CID 129446262) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile
PubChem CID129446262
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile
SMILESC[C@H]1CCN(c2cc(C#N)ccc2C(F)(F)F)C[C@H]1O
InChIInChI=1S/C14H15F3N2O/c1-9-4-5-19(8-13(9)20)12-6-10(7-18)2-3-11(12)14(15,16)17/h2-3,6,9,13,20H,4-5,8H2,1H3/t9-,13+/m0/s1
InChIKeyQSKDHPXBVLDEGU-TVQRCGJNSA-N
XLogP2.78
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133381276
1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide
CID 75510072
(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 96506055
3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133485116
1-[5-bromo-2-(trifluoromethyl)phenyl]-3-methylpiperidin-4-ol
CID 107289828
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678499
5-chloro-2-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183701
5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183702
N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 71862458
4-[(1R)-1-hydroxyethyl]-3-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 113372919
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile (CID 129446262) is 3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile is C[C@H]1CCN(c2cc(C#N)ccc2C(F)(F)F)C[C@H]1O.
What is the InChIKey of 3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is QSKDHPXBVLDEGU-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-9-4-5-19(8-13(9)20)12-6-10(7-18)2-3-11(12)14(15,16)17/h2-3,6,9,13,20H,4-5,8H2,1H3/t9-,13+/m0/s1.
What are the key properties of 3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile?
3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 129446262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).