1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol

C13H18F2O — CID 63891069

IUPAC1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)Cc1cccc(F)c1F
InChIInChI=1S/C13H18F2O/c1-13(2,3)8-10(16)7-9-5-4-6-11(14)12(9)15/h4-6,10,16H,7-8H2,1-3H3
InChIKeyJIKPGQNBGUMGTB-UHFFFAOYSA-N
MW228.28 g/mol
LogP3.30
Rot. Bonds3

About 1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol

1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol (PubChem CID 63891069) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol
PubChem CID63891069
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)Cc1cccc(F)c1F
InChIInChI=1S/C13H18F2O/c1-13(2,3)8-10(16)7-9-5-4-6-11(14)12(9)15/h4-6,10,16H,7-8H2,1-3H3
InChIKeyJIKPGQNBGUMGTB-UHFFFAOYSA-N
XLogP3.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-bis(2,3-difluorophenyl)propan-2-ol
CID 115788900
1-(2,3-difluorophenyl)-3-(2-fluorophenyl)propan-2-ol
CID 55095617
1-(2,3-difluorophenyl)-4-methylpentan-2-ol
CID 62606503
1-(2,3-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713005
1-(3-chloro-2-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-ol
CID 82806467
1-(2,3-difluorophenyl)-4-methylpent-3-en-2-ol
CID 115817051
1-(2,3-difluorophenyl)dodecan-2-ol
CID 115789113
[1-(2,3-difluorophenyl)-4,6,6-trimethylheptan-2-yl]hydrazine
CID 105297922
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83135397
1-(2,3-difluorophenyl)-3-(3-fluorophenyl)propan-2-ol
CID 55095181
1-(2,3-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114968684
1-(2-methoxyphenyl)-4,4-dimethylpentan-2-ol
CID 63018076

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol (CID 63891069) is 1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)Cc1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol?
The InChIKey is JIKPGQNBGUMGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O/c1-13(2,3)8-10(16)7-9-5-4-6-11(14)12(9)15/h4-6,10,16H,7-8H2,1-3H3.
What are the key properties of 1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol?
1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol has a molecular weight of 228.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 63891069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).