1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol

C15H22F2O2 — CID 116752405

IUPAC1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol
SMILESCCOC(CC)(CC)C(O)c1c(F)ccc(C)c1F
InChIInChI=1S/C15H22F2O2/c1-5-15(6-2,19-7-3)14(18)12-11(16)9-8-10(4)13(12)17/h8-9,14,18H,5-7H2,1-4H3
InChIKeyPKWVNDPUHSRASR-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.90
Rot. Bonds6

About 1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol

1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol (PubChem CID 116752405) has the molecular formula C15H22F2O2 and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol
PubChem CID116752405
Molecular FormulaC15H22F2O2
Molecular Weight272.33 g/mol
Exact Mass272.16
IUPAC Name1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol
SMILESCCOC(CC)(CC)C(O)c1c(F)ccc(C)c1F
InChIInChI=1S/C15H22F2O2/c1-5-15(6-2,19-7-3)14(18)12-11(16)9-8-10(4)13(12)17/h8-9,14,18H,5-7H2,1-4H3
InChIKeyPKWVNDPUHSRASR-UHFFFAOYSA-N
XLogP3.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol (CID 116752405) is 1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol is CCOC(CC)(CC)C(O)c1c(F)ccc(C)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol?
The InChIKey is PKWVNDPUHSRASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O2/c1-5-15(6-2,19-7-3)14(18)12-11(16)9-8-10(4)13(12)17/h8-9,14,18H,5-7H2,1-4H3.
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol?
1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol has a molecular weight of 272.33 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)-2-ethoxy-2-ethylbutan-1-ol is sourced from PubChem (CID 116752405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).