4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol

C12H13F5O2 — CID 115836119

IUPAC4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
SMILESCOCCC(C)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F5O2/c1-5(3-4-19-2)12(18)6-7(13)9(15)11(17)10(16)8(6)14/h5,12,18H,3-4H2,1-2H3
InChIKeyGHGBEVQSMCXXME-UHFFFAOYSA-N
MW284.22 g/mol
LogP3.09
Rot. Bonds5

About 4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol

4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol (PubChem CID 115836119) has the molecular formula C12H13F5O2 and a molecular weight of 284.22 g/mol. Its IUPAC name is 4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
PubChem CID115836119
Molecular FormulaC12H13F5O2
Molecular Weight284.22 g/mol
Exact Mass284.08
IUPAC Name4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
SMILESCOCCC(C)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F5O2/c1-5(3-4-19-2)12(18)6-7(13)9(15)11(17)10(16)8(6)14/h5,12,18H,3-4H2,1-2H3
InChIKeyGHGBEVQSMCXXME-UHFFFAOYSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol
CID 107894708
1-(2,6-difluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-ol
CID 115836226
1-(5-chlorofuran-2-yl)-4-methoxy-2-methylbutan-1-ol
CID 106694032
4-methoxy-2-methyl-1-(1-methylimidazol-4-yl)butan-1-ol
CID 107978695
1-(3-iodophenyl)-4-methoxy-2-methylbutan-1-ol
CID 115836120
4-methoxy-1-(4-methoxythiophen-2-yl)-2-methylbutan-1-ol
CID 115836147
1,1,1-trifluoro-5-methoxy-3-methylpentan-2-amine
CID 105044294
ethane;1-methoxy-3-methylbutane
CID 144580604
1-(5-chloro-1,3-thiazol-2-yl)-4-methoxy-2-methylbutan-1-ol
CID 107124879
1-(3-chloro-4-methylthiophen-2-yl)-4-methoxy-2-methylbutan-1-ol
CID 103408273
1-(4-bromo-2-methylphenyl)-4-methoxy-2-methylbutan-1-ol
CID 115836125
methyl 2,3-dihydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 72796767

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol?
The IUPAC name of 4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol (CID 115836119) is 4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol.
What is the SMILES notation for 4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol?
The canonical SMILES for 4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol is COCCC(C)C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol?
The InChIKey is GHGBEVQSMCXXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O2/c1-5(3-4-19-2)12(18)6-7(13)9(15)11(17)10(16)8(6)14/h5,12,18H,3-4H2,1-2H3.
What are the key properties of 4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol?
4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol has a molecular weight of 284.22 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol is sourced from PubChem (CID 115836119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).