3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol

C10H12F2O2 — CID 58543731

IUPAC3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol
SMILESCc1cc(O)cc(C(F)(F)CO)c1C
InChIInChI=1S/C10H12F2O2/c1-6-3-8(14)4-9(7(6)2)10(11,12)5-13/h3-4,13-14H,5H2,1-2H3
InChIKeyQTNYCGNYWFWZEQ-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.09
Rot. Bonds2

About 3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol

3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol (PubChem CID 58543731) has the molecular formula C10H12F2O2 and a molecular weight of 202.20 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol.

Molecular Properties

Compound Name3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol
PubChem CID58543731
Molecular FormulaC10H12F2O2
Molecular Weight202.20 g/mol
Exact Mass202.08
IUPAC Name3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol
SMILESCc1cc(O)cc(C(F)(F)CO)c1C
InChIInChI=1S/C10H12F2O2/c1-6-3-8(14)4-9(7(6)2)10(11,12)5-13/h3-4,13-14H,5H2,1-2H3
InChIKeyQTNYCGNYWFWZEQ-UHFFFAOYSA-N
XLogP2.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methane;3,4,5-trimethylphenol
CID 174273113
3-chloro-4,5-dimethylphenol
CID 5324739
3-methyl-4-(2-methylbutan-2-yl)-5-(trifluoromethyl)phenol
CID 121384532
2-(3,5-dimethylphenyl)-2,2-difluoroethanol
CID 58543608
3-(difluoromethoxy)-4,5-dimethylphenol
CID 131073312
1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide
CID 125496552
2-(4-bromo-3-methylphenyl)-2,2-difluoroethanol
CID 130135914
2-(5-hydroxy-2,3-dimethylphenyl)acetic acid
CID 118996271
2,3-dimethyl-5-(trifluoromethyl)phenol
CID 130769403
4-(1-hydroxy-2-methylpropan-2-yl)-3-(trifluoromethyl)phenol
CID 117339956
1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol
CID 121441136
3-bromo-5-methyl-4-(trifluoromethyl)phenol
CID 131628338

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol?
The IUPAC name of 3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol (CID 58543731) is 3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol.
What is the SMILES notation for 3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol?
The canonical SMILES for 3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol is Cc1cc(O)cc(C(F)(F)CO)c1C.
What is the InChIKey of 3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol?
The InChIKey is QTNYCGNYWFWZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O2/c1-6-3-8(14)4-9(7(6)2)10(11,12)5-13/h3-4,13-14H,5H2,1-2H3.
What are the key properties of 3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol?
3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol has a molecular weight of 202.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2-hydroxyethyl)-4,5-dimethylphenol is sourced from PubChem (CID 58543731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).