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

C12H13F5O — CID 107894708

IUPAC2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol
SMILESCCCC(C)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F5O/c1-3-4-5(2)12(18)6-7(13)9(15)11(17)10(16)8(6)14/h5,12,18H,3-4H2,1-2H3
InChIKeyOBVDROGUPGCIPM-UHFFFAOYSA-N
MW268.22 g/mol
LogP3.85
Rot. Bonds4

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

2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol (PubChem CID 107894708) has the molecular formula C12H13F5O and a molecular weight of 268.22 g/mol. Its IUPAC name is 2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol.

Molecular Properties

Compound Name2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol
PubChem CID107894708
Molecular FormulaC12H13F5O
Molecular Weight268.22 g/mol
Exact Mass268.09
IUPAC Name2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol
SMILESCCCC(C)C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H13F5O/c1-3-4-5(2)12(18)6-7(13)9(15)11(17)10(16)8(6)14/h5,12,18H,3-4H2,1-2H3
InChIKeyOBVDROGUPGCIPM-UHFFFAOYSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
CID 115836119
1-(2-bromo-6-fluorophenyl)-2-methylpentan-1-ol
CID 107893072
(2R)-3-methylhexan-2-ol
CID 88692749
1-(2-fluoro-3-methoxyphenyl)-2-methylpentan-1-ol
CID 82805526
1-(3,5-dimethylphenyl)-2-methylpentan-1-ol
CID 63901831
1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874607
1-amino-4,5-dimethyloctan-1-ol
CID 88903955
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpentan-1-ol
CID 107892736
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methylpentan-1-ol
CID 105399458
1-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-methylpentan-1-ol
CID 107892711
(4R)-4-methylheptan-3-ol
CID 12799251
1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
CID 13127659

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol?
The IUPAC name of 2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol (CID 107894708) is 2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol.
What is the SMILES notation for 2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol?
The canonical SMILES for 2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol is CCCC(C)C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol?
The InChIKey is OBVDROGUPGCIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O/c1-3-4-5(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 2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol?
2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol has a molecular weight of 268.22 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol is sourced from PubChem (CID 107894708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).