4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol

C15H22F2O — CID 142603863

IUPAC4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol
SMILESCCC(C)(C)CC(C)c1cc(F)c(O)c(C)c1F
InChIInChI=1S/C15H22F2O/c1-6-15(4,5)8-9(2)11-7-12(16)14(18)10(3)13(11)17/h7,9,18H,6,8H2,1-5H3
InChIKeyNMKMCJHVYVXVCF-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.91
Rot. Bonds4

About 4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol

4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol (PubChem CID 142603863) has the molecular formula C15H22F2O and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol.

Molecular Properties

Compound Name4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol
PubChem CID142603863
Molecular FormulaC15H22F2O
Molecular Weight256.34 g/mol
Exact Mass256.16
IUPAC Name4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol
SMILESCCC(C)(C)CC(C)c1cc(F)c(O)c(C)c1F
InChIInChI=1S/C15H22F2O/c1-6-15(4,5)8-9(2)11-7-12(16)14(18)10(3)13(11)17/h7,9,18H,6,8H2,1-5H3
InChIKeyNMKMCJHVYVXVCF-UHFFFAOYSA-N
XLogP4.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol?
The IUPAC name of 4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol (CID 142603863) is 4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol.
What is the SMILES notation for 4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol?
The canonical SMILES for 4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol is CCC(C)(C)CC(C)c1cc(F)c(O)c(C)c1F.
What is the InChIKey of 4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol?
The InChIKey is NMKMCJHVYVXVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O/c1-6-15(4,5)8-9(2)11-7-12(16)14(18)10(3)13(11)17/h7,9,18H,6,8H2,1-5H3.
What are the key properties of 4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol?
4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol has a molecular weight of 256.34 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylhexan-2-yl)-3,6-difluoro-2-methylphenol is sourced from PubChem (CID 142603863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).