1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol

C13H18F2O3 — CID 82822285

IUPAC1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol
SMILESCCOC(OCC)C(O)c1c(F)ccc(C)c1F
InChIInChI=1S/C13H18F2O3/c1-4-17-13(18-5-2)12(16)10-9(14)7-6-8(3)11(10)15/h6-7,12-13,16H,4-5H2,1-3H3
InChIKeyBNTYLEYTCULVQF-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.71
Rot. Bonds6

About 1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol

1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol (PubChem CID 82822285) has the molecular formula C13H18F2O3 and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol
PubChem CID82822285
Molecular FormulaC13H18F2O3
Molecular Weight260.28 g/mol
Exact Mass260.12
IUPAC Name1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol
SMILESCCOC(OCC)C(O)c1c(F)ccc(C)c1F
InChIInChI=1S/C13H18F2O3/c1-4-17-13(18-5-2)12(16)10-9(14)7-6-8(3)11(10)15/h6-7,12-13,16H,4-5H2,1-3H3
InChIKeyBNTYLEYTCULVQF-UHFFFAOYSA-N
XLogP2.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanol
CID 112575615
1-(2,6-difluoro-3-methylphenyl)propane-1,2,3-triol
CID 170819048
1-(2,6-difluoro-3-methylphenyl)-2-ethoxypropan-1-amine
CID 82823295
1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol
CID 116752405
1-(2,6-difluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-ol
CID 115836226
1-(2,6-difluoro-3-methylphenyl)-2-ethyl-2-methoxybutan-1-ol
CID 116752695
1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-N-ethylbutan-1-amine
CID 116717024
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
CID 106942803
1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-phenylethanamine
CID 116773344
1-(2,6-difluoro-3-methylphenyl)-3-methylpentan-1-ol
CID 115789411
3-amino-1-(2,6-difluoro-3-methylphenyl)-2-thiophen-2-ylpropan-1-ol
CID 82819024
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol (CID 82822285) is 1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol is CCOC(OCC)C(O)c1c(F)ccc(C)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol?
The InChIKey is BNTYLEYTCULVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O3/c1-4-17-13(18-5-2)12(16)10-9(14)7-6-8(3)11(10)15/h6-7,12-13,16H,4-5H2,1-3H3.
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol?
1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol has a molecular weight of 260.28 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)-2,2-diethoxyethanol is sourced from PubChem (CID 82822285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).