(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol

C17H17F6N2O+ — CID 24848226

IUPAC(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol
SMILESO[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCC[NH2+]1
InChIInChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/p+1/t12-,15+/m1/s1
InChIKeyXEEQGYMUWCZPDN-DOMZBBRYSA-O
MW379.32 g/mol
LogP3.42
Rot. Bonds2

About (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol

(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol (PubChem CID 24848226) has the molecular formula C17H17F6N2O+ and a molecular weight of 379.32 g/mol. Its IUPAC name is (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol.

Molecular Properties

Compound Name(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol
PubChem CID24848226
Molecular FormulaC17H17F6N2O+
Molecular Weight379.32 g/mol
Exact Mass379.12
IUPAC Name(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol
SMILESO[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCC[NH2+]1
InChIInChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/p+1/t12-,15+/m1/s1
InChIKeyXEEQGYMUWCZPDN-DOMZBBRYSA-O
XLogP3.42
TPSA49.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2,8-bis(trifluoromethyl)quinolin-4-yl]-cyclopentylmethanol
CID 59451320
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-pyrrolidin-2-yl]methanol
CID 59084682
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;hydrazine
CID 87721844
(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol
CID 44519169
(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 125493987
[2,8-bis(trifluoromethyl)quinolin-4-yl]-(1-pentylpiperidin-2-yl)methanol
CID 126761882
[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 57258588
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol
CID 23004032
CID 46897345
CID 46897345
[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-(cyclopentylamino)propan-2-ylamino]methanol
CID 71592220
[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol
CID 71592319
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(cyclopentylamino)propan-2-ylamino]ethanol
CID 54577876

Frequently Asked Questions

What is the IUPAC name of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol?
The IUPAC name of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol (CID 24848226) is (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol.
What is the SMILES notation for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol?
The canonical SMILES for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol is O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCC[NH2+]1.
What is the InChIKey of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol?
The InChIKey is XEEQGYMUWCZPDN-DOMZBBRYSA-O. The full InChI is InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/p+1/t12-,15+/m1/s1.
What are the key properties of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol?
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol has a molecular weight of 379.32 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol is sourced from PubChem (CID 24848226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).