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

C19H20F6N2O — CID 54020553

IUPAC2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESCCCCNCC(O)c1cc(-c2ccccc2C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C19H20F6N2O/c1-2-3-8-26-11-16(28)12-9-15(27-17(10-12)19(23,24)25)13-6-4-5-7-14(13)18(20,21)22/h4-7,9-10,16,26,28H,2-3,8,11H2,1H3
InChIKeyKYQDDQIGMSAHJB-UHFFFAOYSA-N
MW406.37 g/mol
LogP5.21
Rot. Bonds7

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

2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (PubChem CID 54020553) has the molecular formula C19H20F6N2O and a molecular weight of 406.37 g/mol. Its IUPAC name is 2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
PubChem CID54020553
Molecular FormulaC19H20F6N2O
Molecular Weight406.37 g/mol
Exact Mass406.15
IUPAC Name2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
SMILESCCCCNCC(O)c1cc(-c2ccccc2C(F)(F)F)nc(C(F)(F)F)c1
InChIInChI=1S/C19H20F6N2O/c1-2-3-8-26-11-16(28)12-9-15(27-17(10-12)19(23,24)25)13-6-4-5-7-14(13)18(20,21)22/h4-7,9-10,16,26,28H,2-3,8,11H2,1H3
InChIKeyKYQDDQIGMSAHJB-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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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The IUPAC name of 2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (CID 54020553) is 2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.
What is the SMILES notation for 2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The canonical SMILES for 2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is CCCCNCC(O)c1cc(-c2ccccc2C(F)(F)F)nc(C(F)(F)F)c1.
What is the InChIKey of 2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
The InChIKey is KYQDDQIGMSAHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N2O/c1-2-3-8-26-11-16(28)12-9-15(27-17(10-12)19(23,24)25)13-6-4-5-7-14(13)18(20,21)22/h4-7,9-10,16,26,28H,2-3,8,11H2,1H3.
What are the key properties of 2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?
2-(butylamino)-1-[2-(trifluoromethyl)-6-[2-(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-[2-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is sourced from PubChem (CID 54020553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).