1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol

C18H24F3NO2 — CID 122149602

IUPAC1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol
SMILESOC1CCCN(C[C@@H]2CCCO[C@H]2c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H24F3NO2/c19-18(20,21)15-7-5-13(6-8-15)17-14(3-2-10-24-17)11-22-9-1-4-16(23)12-22/h5-8,14,16-17,23H,1-4,9-12H2/t14-,16?,17-/m0/s1
InChIKeyXZWYSDRKCZAFQQ-NZEUDUFCSA-N
MW343.39 g/mol
LogP3.63
Rot. Bonds3

About 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol

1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol (PubChem CID 122149602) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol
PubChem CID122149602
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol
SMILESOC1CCCN(C[C@@H]2CCCO[C@H]2c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H24F3NO2/c19-18(20,21)15-7-5-13(6-8-15)17-14(3-2-10-24-17)11-22-9-1-4-16(23)12-22/h5-8,14,16-17,23H,1-4,9-12H2/t14-,16?,17-/m0/s1
InChIKeyXZWYSDRKCZAFQQ-NZEUDUFCSA-N
XLogP3.63
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol?
The IUPAC name of 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol (CID 122149602) is 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol.
What is the SMILES notation for 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol?
The canonical SMILES for 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol is OC1CCCN(C[C@@H]2CCCO[C@H]2c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol?
The InChIKey is XZWYSDRKCZAFQQ-NZEUDUFCSA-N. The full InChI is InChI=1S/C18H24F3NO2/c19-18(20,21)15-7-5-13(6-8-15)17-14(3-2-10-24-17)11-22-9-1-4-16(23)12-22/h5-8,14,16-17,23H,1-4,9-12H2/t14-,16?,17-/m0/s1.
What are the key properties of 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol?
1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol has a molecular weight of 343.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-2-[4-(trifluoromethyl)phenyl]oxan-3-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 122149602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).