2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

C19H20F6N2O — CID 90669514

IUPAC2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESCCCCNCC(O)c1cc(-c2cccc(C(F)(F)F)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H20F6N2O/c1-2-3-7-26-11-16(28)13-9-15(27-17(10-13)19(23,24)25)12-5-4-6-14(8-12)18(20,21)22/h4-6,8-10,16,26,28H,2-3,7,11H2,1H3
InChIKeyQPOPXUKVVNDYPU-UHFFFAOYSA-N
MW406.37 g/mol
LogP5.21
Rot. Bonds7

About 2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (PubChem CID 90669514) has the molecular formula C19H20F6N2O and a molecular weight of 406.37 g/mol. Its IUPAC name is 2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
PubChem CID90669514
Molecular FormulaC19H20F6N2O
Molecular Weight406.37 g/mol
Exact Mass406.15
IUPAC Name2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESCCCCNCC(O)c1cc(-c2cccc(C(F)(F)F)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H20F6N2O/c1-2-3-7-26-11-16(28)13-9-15(27-17(10-13)19(23,24)25)12-5-4-6-14(8-12)18(20,21)22/h4-6,8-10,16,26,28H,2-3,7,11H2,1H3
InChIKeyQPOPXUKVVNDYPU-UHFFFAOYSA-N
XLogP5.21
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Mefloquine
CID 4046
Mefloquine Hydrochloride
CID 65329
(-)-Mefloquine
CID 40692
(+)-Mefloquine
CID 456309
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(propylamino)ethanol
CID 432290
Enpiroline
CID 3033333
rel-(alphaR)-alpha-(2R)-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol
CID 3000516
Piperidin-2-yl-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]methanol
CID 328144
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(dipropylamino)ethanol
CID 432292
(AS)-rel-a-(2R)-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol monohydrochloride
CID 441362
(-)-threo-Mefloquine
CID 3000506
4-Quinolinemethanol, alpha-(2S)-2-piperidinyl-2,8-bis(trifluoromethyl)-, hydrochloride (1:1), (alphaR)-
CID 18660697

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The IUPAC name of 2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (CID 90669514) is 2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.
What is the SMILES notation for 2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The canonical SMILES for 2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is CCCCNCC(O)c1cc(-c2cccc(C(F)(F)F)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The InChIKey is QPOPXUKVVNDYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N2O/c1-2-3-7-26-11-16(28)13-9-15(27-17(10-13)19(23,24)25)12-5-4-6-14(8-12)18(20,21)22/h4-6,8-10,16,26,28H,2-3,7,11H2,1H3.
What are the key properties of 2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol has a molecular weight of 406.37 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is sourced from PubChem (CID 90669514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).