1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol

C7H8F3NO — CID 162586388

IUPAC1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol
SMILESOC(C1=CCNC=C1)C(F)(F)F
InChIInChI=1S/C7H8F3NO/c8-7(9,10)6(12)5-1-3-11-4-2-5/h1-3,6,11-12H,4H2
InChIKeyRPXMJWBHMUGTEG-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.95
Rot. Bonds1

About 1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol

1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol (PubChem CID 162586388) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is 1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol
PubChem CID162586388
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC Name1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol
SMILESOC(C1=CCNC=C1)C(F)(F)F
InChIInChI=1S/C7H8F3NO/c8-7(9,10)6(12)5-1-3-11-4-2-5/h1-3,6,11-12H,4H2
InChIKeyRPXMJWBHMUGTEG-UHFFFAOYSA-N
XLogP0.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol (CID 162586388) is 1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol is OC(C1=CCNC=C1)C(F)(F)F.
What is the InChIKey of 1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol?
The InChIKey is RPXMJWBHMUGTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO/c8-7(9,10)6(12)5-1-3-11-4-2-5/h1-3,6,11-12H,4H2.
What are the key properties of 1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol?
1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol has a molecular weight of 179.14 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydropyridin-4-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 162586388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).