3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol

C13H18F2O — CID 167231877

IUPAC3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol
SMILESCC(CC(C)(C)C)c1ccc(F)c(O)c1F
InChIInChI=1S/C13H18F2O/c1-8(7-13(2,3)4)9-5-6-10(14)12(16)11(9)15/h5-6,8,16H,7H2,1-4H3
InChIKeyZKZLISXMSIXMKH-UHFFFAOYSA-N
MW228.28 g/mol
LogP4.21
Rot. Bonds2

About 3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol

3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol (PubChem CID 167231877) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol.

Molecular Properties

Compound Name3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol
PubChem CID167231877
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol
SMILESCC(CC(C)(C)C)c1ccc(F)c(O)c1F
InChIInChI=1S/C13H18F2O/c1-8(7-13(2,3)4)9-5-6-10(14)12(16)11(9)15/h5-6,8,16H,7H2,1-4H3
InChIKeyZKZLISXMSIXMKH-UHFFFAOYSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-difluoro-3-(4-methylpentan-2-yl)phenol
CID 139501163
3-(1-aminopropan-2-yl)-2-fluoro-6-methoxyphenol
CID 117288592
1-(4,4-dimethylpentan-2-yl)-4-fluorobenzene
CID 157107563
3,6-difluoro-2-(1-hydroxypropan-2-yl)phenol
CID 117281030
4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol
CID 142603863
N-(3,4-difluoro-2-hydroxyphenyl)-3,5,5-trimethylhexanamide
CID 90956806
2-chloro-1-(4,4-dimethylpentan-2-yl)-4-methylbenzene
CID 58051292
2,6-difluoro-3-methylphenol;ethane
CID 143572521
6-(2,2-dimethylpropyl)-2,3-difluorophenol
CID 58149383
6-[(1S)-1-aminoethyl]-2,3-difluorophenol;hydrochloride
CID 171253098
1-(2-fluoro-5-methylphenyl)-3,3-dimethylbutan-1-ol
CID 63891500
2,4-difluorobenzene-1,3-diol
CID 10844515

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol?
The IUPAC name of 3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol (CID 167231877) is 3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol.
What is the SMILES notation for 3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol?
The canonical SMILES for 3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol is CC(CC(C)(C)C)c1ccc(F)c(O)c1F.
What is the InChIKey of 3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol?
The InChIKey is ZKZLISXMSIXMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O/c1-8(7-13(2,3)4)9-5-6-10(14)12(16)11(9)15/h5-6,8,16H,7H2,1-4H3.
What are the key properties of 3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol?
3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol has a molecular weight of 228.28 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentan-2-yl)-2,6-difluorophenol is sourced from PubChem (CID 167231877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).