2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol

C13H17F3O2 — CID 116711321

IUPAC2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol
SMILESCCCC(OCC)C(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3O2/c1-3-5-10(18-4-2)13(17)8-6-7-9(14)12(16)11(8)15/h6-7,10,13,17H,3-5H2,1-2H3
InChIKeyOPJBYWKSMIORDV-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.34
Rot. Bonds6

About 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol

2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol (PubChem CID 116711321) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol.

Molecular Properties

Compound Name2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol
PubChem CID116711321
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol
SMILESCCCC(OCC)C(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3O2/c1-3-5-10(18-4-2)13(17)8-6-7-9(14)12(16)11(8)15/h6-7,10,13,17H,3-5H2,1-2H3
InChIKeyOPJBYWKSMIORDV-UHFFFAOYSA-N
XLogP3.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 116717498
2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 63718158
1-(4-chlorophenyl)-2-ethoxypentan-1-ol
CID 116711364
2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 64532781
2-ethoxy-1-(4-methylphenyl)pentan-1-ol
CID 116711377
1-(2,3-difluoro-4-methylphenyl)-2-ethoxy-N-ethylpentan-1-amine
CID 107513831
2-methoxy-1-(2,3,4-trifluorophenyl)propan-1-ol
CID 79616894
2-ethoxy-1-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-ol
CID 102707914
ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
1-(2,4-difluorophenyl)-2-methoxypentan-1-ol
CID 116711662
1-(4-tert-butylphenyl)-2-ethoxypentan-1-ol
CID 116711399
2-propoxy-1-(2,3,4-trifluorophenyl)ethanol
CID 62964280

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol?
The IUPAC name of 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol (CID 116711321) is 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol.
What is the SMILES notation for 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol?
The canonical SMILES for 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol is CCCC(OCC)C(O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol?
The InChIKey is OPJBYWKSMIORDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-3-5-10(18-4-2)13(17)8-6-7-9(14)12(16)11(8)15/h6-7,10,13,17H,3-5H2,1-2H3.
What are the key properties of 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol?
2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol has a molecular weight of 262.27 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol is sourced from PubChem (CID 116711321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).