1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol

C12H15FO — CID 114833422

IUPAC1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol
SMILESC=C(C)C(C)(O)Cc1cccc(F)c1
InChIInChI=1S/C12H15FO/c1-9(2)12(3,14)8-10-5-4-6-11(13)7-10/h4-7,14H,1,8H2,2-3H3
InChIKeySJMSFROJEJGXPT-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.70
Rot. Bonds3

About 1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol

1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol (PubChem CID 114833422) has the molecular formula C12H15FO and a molecular weight of 194.25 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol
PubChem CID114833422
Molecular FormulaC12H15FO
Molecular Weight194.25 g/mol
Exact Mass194.11
IUPAC Name1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol
SMILESC=C(C)C(C)(O)Cc1cccc(F)c1
InChIInChI=1S/C12H15FO/c1-9(2)12(3,14)8-10-5-4-6-11(13)7-10/h4-7,14H,1,8H2,2-3H3
InChIKeySJMSFROJEJGXPT-UHFFFAOYSA-N
XLogP2.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 60798491
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
2-(5-fluoro-2-methylphenyl)-1-(3-fluorophenyl)propan-2-ol
CID 114833350
1-(4-chlorophenyl)-3-(3-fluorophenyl)-2-methylpropan-2-ol
CID 114833346
2-ethyl-4-(3-fluorophenyl)-3-hydroxy-2,3-dimethylbutanenitrile
CID 114835027
1-(3-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 115608470
1,2-bis(3-fluorophenyl)butan-2-ol
CID 114872358
1,2-bis(3-fluorophenyl)propan-2-amine
CID 60799225
2-ethyl-2-[(3-fluorophenyl)methyl]butan-1-ol
CID 66060199
1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene
CID 102642071
(2S)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanamide
CID 10799935
3-(3-fluorophenyl)-2-methyl-2-phenylpropanenitrile
CID 82140436

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol?
The IUPAC name of 1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol (CID 114833422) is 1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol.
What is the SMILES notation for 1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol?
The canonical SMILES for 1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol is C=C(C)C(C)(O)Cc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol?
The InChIKey is SJMSFROJEJGXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO/c1-9(2)12(3,14)8-10-5-4-6-11(13)7-10/h4-7,14H,1,8H2,2-3H3.
What are the key properties of 1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol?
1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol has a molecular weight of 194.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol is sourced from PubChem (CID 114833422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).