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

C14H21FO2 — CID 116712981

IUPAC1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
SMILESCOC(C(O)Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C14H21FO2/c1-14(2,3)13(17-4)12(16)9-10-6-5-7-11(15)8-10/h5-8,12-13,16H,9H2,1-4H3
InChIKeyKCYIPQBWFUAIOC-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.79
Rot. Bonds4

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

1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol (PubChem CID 116712981) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
PubChem CID116712981
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Name1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
SMILESCOC(C(O)Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C14H21FO2/c1-14(2,3)13(17-4)12(16)9-10-6-5-7-11(15)8-10/h5-8,12-13,16H,9H2,1-4H3
InChIKeyKCYIPQBWFUAIOC-UHFFFAOYSA-N
XLogP2.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713006
3-ethoxy-1-(3-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 116725273
1-(3-fluorophenyl)-5-methoxyhexan-2-ol
CID 105078984
1-(2,3-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713005
1-cyclohexyl-3-(3-fluorophenyl)-1-methoxypropan-2-ol
CID 116756361
1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene
CID 63543994
2-methoxy-3,3-dimethyl-1-[3-(2-methylpropyl)phenyl]butan-1-ol
CID 116713134
3-ethoxy-4,4-dimethyl-1-[3-(trifluoromethyl)phenyl]pentan-2-ol
CID 116713333
methyl (2R,3S)-4-(3-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90878773
1-(3-fluorophenyl)-4-methoxybutan-2-ol
CID 61412399
1-(3,5-dimethoxyphenyl)-2-(3-fluorophenyl)ethanol
CID 63016216
1-(3-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 60798491

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol (CID 116712981) is 1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol is COC(C(O)Cc1cccc(F)c1)C(C)(C)C.
What is the InChIKey of 1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol?
The InChIKey is KCYIPQBWFUAIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2/c1-14(2,3)13(17-4)12(16)9-10-6-5-7-11(15)8-10/h5-8,12-13,16H,9H2,1-4H3.
What are the key properties of 1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol?
1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol has a molecular weight of 240.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 116712981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).