1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol

C19H20F6N2O — CID 155055286

IUPAC1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol
SMILESCc1ccc(-c2cc(C(O)CNCCCC(F)(F)F)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H20F6N2O/c1-12-3-5-13(6-4-12)15-9-14(10-17(27-15)19(23,24)25)16(28)11-26-8-2-7-18(20,21)22/h3-6,9-10,16,26,28H,2,7-8,11H2,1H3
InChIKeyWONAEVDXCPMCEC-UHFFFAOYSA-N
MW406.37 g/mol
LogP5.04
Rot. Bonds7

About 1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol

1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol (PubChem CID 155055286) has the molecular formula C19H20F6N2O and a molecular weight of 406.37 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol
PubChem CID155055286
Molecular FormulaC19H20F6N2O
Molecular Weight406.37 g/mol
Exact Mass406.15
IUPAC Name1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol
SMILESCc1ccc(-c2cc(C(O)CNCCCC(F)(F)F)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H20F6N2O/c1-12-3-5-13(6-4-12)15-9-14(10-17(27-15)19(23,24)25)16(28)11-26-8-2-7-18(20,21)22/h3-6,9-10,16,26,28H,2,7-8,11H2,1H3
InChIKeyWONAEVDXCPMCEC-UHFFFAOYSA-N
XLogP5.04
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 ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol?
The IUPAC name of 1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol (CID 155055286) is 1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol.
What is the SMILES notation for 1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol?
The canonical SMILES for 1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol is Cc1ccc(-c2cc(C(O)CNCCCC(F)(F)F)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol?
The InChIKey is WONAEVDXCPMCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N2O/c1-12-3-5-13(6-4-12)15-9-14(10-17(27-15)19(23,24)25)16(28)11-26-8-2-7-18(20,21)22/h3-6,9-10,16,26,28H,2,7-8,11H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol?
1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol has a molecular weight of 406.37 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,4-trifluorobutylamino)ethanol is sourced from PubChem (CID 155055286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).