2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol

C15H17F3O — CID 115797029

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol
SMILESOC(CC1CC2CCC1C2)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H17F3O/c16-12-4-3-11(14(17)15(12)18)13(19)7-10-6-8-1-2-9(10)5-8/h3-4,8-10,13,19H,1-2,5-7H2
InChIKeyQAOHQIIMJGJODV-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.96
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol

2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol (PubChem CID 115797029) has the molecular formula C15H17F3O and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol
PubChem CID115797029
Molecular FormulaC15H17F3O
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol
SMILESOC(CC1CC2CCC1C2)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H17F3O/c16-12-4-3-11(14(17)15(12)18)13(19)7-10-6-8-1-2-9(10)5-8/h3-4,8-10,13,19H,1-2,5-7H2
InChIKeyQAOHQIIMJGJODV-UHFFFAOYSA-N
XLogP3.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-2-methoxyphenyl)ethanol
CID 115821259
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methylthiophen-3-yl)ethanol
CID 102842439
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4,5-trimethylphenyl)ethanol
CID 115807086
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanol
CID 106972022
2-(2-bicyclo[2.2.1]heptanyl)-1-(furan-3-yl)ethanol
CID 79558054
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-difluoro-4-methoxyphenyl)ethanol
CID 61099271
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4-dimethoxyphenyl)ethanol
CID 61087143
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxy-4-methylphenyl)ethanol
CID 106790580
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 106274498
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-chloro-3,4-dimethoxyphenyl)ethanol
CID 79561405
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-difluorophenyl)ethanamine
CID 43197828
2-(2-bicyclo[2.2.1]heptanyl)-1-thiophen-3-ylethanol
CID 79559068

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol (CID 115797029) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol is OC(CC1CC2CCC1C2)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol?
The InChIKey is QAOHQIIMJGJODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O/c16-12-4-3-11(14(17)15(12)18)13(19)7-10-6-8-1-2-9(10)5-8/h3-4,8-10,13,19H,1-2,5-7H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol?
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol has a molecular weight of 270.29 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3,4-trifluorophenyl)ethanol is sourced from PubChem (CID 115797029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).