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

C14H20F2O2 — CID 116713006

IUPAC1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
SMILESCOC(C(O)Cc1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C14H20F2O2/c1-14(2,3)13(18-4)12(17)8-9-5-6-10(15)11(16)7-9/h5-7,12-13,17H,8H2,1-4H3
InChIKeyCKTRXHWSGRHEMX-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.93
Rot. Bonds4

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

1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol (PubChem CID 116713006) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
PubChem CID116713006
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
SMILESCOC(C(O)Cc1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C14H20F2O2/c1-14(2,3)13(18-4)12(17)8-9-5-6-10(15)11(16)7-9/h5-7,12-13,17H,8H2,1-4H3
InChIKeyCKTRXHWSGRHEMX-UHFFFAOYSA-N
XLogP2.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)-1,1-dimethoxypropan-2-ol
CID 82919491
1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457159
1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116712981
1-(3,4-difluorophenyl)-4-methylpentane-2,3-diol
CID 103456481
1-(3,4-difluorophenyl)-3-methylbutane-2,3-diol
CID 103448967
1-(2,3-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713005
2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol
CID 83139263
4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene
CID 83141390
2-(3,4-difluorophenyl)-1-(4-methoxythiophen-2-yl)ethanol
CID 81129056
1-(3,4-difluorophenyl)-3-methoxy-N,3-dimethylbutan-2-amine
CID 82922734
1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol
CID 115829363
[1-(3,4-difluorophenyl)-3-methoxy-3-methylpentan-2-yl]hydrazine
CID 105274512

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol (CID 116713006) is 1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol is COC(C(O)Cc1ccc(F)c(F)c1)C(C)(C)C.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol?
The InChIKey is CKTRXHWSGRHEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-14(2,3)13(18-4)12(17)8-9-5-6-10(15)11(16)7-9/h5-7,12-13,17H,8H2,1-4H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol?
1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol has a molecular weight of 258.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 116713006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).