1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol

C11H12F2O — CID 79189575

IUPAC1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol
SMILESCC(C)=CC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O/c1-7(2)5-11(14)8-3-4-9(12)10(13)6-8/h3-6,11,14H,1-2H3
InChIKeyMNMIDHDAMKWGAL-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.96
Rot. Bonds2

About 1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol

1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol (PubChem CID 79189575) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol
PubChem CID79189575
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol
SMILESCC(C)=CC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O/c1-7(2)5-11(14)8-3-4-9(12)10(13)6-8/h3-6,11,14H,1-2H3
InChIKeyMNMIDHDAMKWGAL-UHFFFAOYSA-N
XLogP2.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.96
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-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol
CID 79191000
2-chloro-1-(3,4-difluorophenyl)propan-1-ol
CID 116863660
3-methyl-1-pyridin-4-ylbut-2-en-1-ol
CID 79190562
1-(4-bromo-3-chlorophenyl)-3-methylbut-2-en-1-ol
CID 115817113
(1R)-1-(3,4-difluorophenyl)propan-1-ol
CID 58995112
(1R)-1-(3,4-difluorophenyl)propan-1-ol;(1S)-1-(3,4-difluorophenyl)propan-1-ol
CID 159931966
1-(4-cyclopropylphenyl)-3-methylbut-2-en-1-ol
CID 79980252
(3,4-difluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 66475995
1-(3-fluoro-4-methylphenyl)-3-methylbut-2-en-1-amine
CID 79190938
(3,4-difluorophenyl)-thiophen-3-ylmethanol
CID 61087371
(3,4-difluorophenyl)-(3-methylphenyl)methanol
CID 2758296
(1R,2S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 55272052

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol?
The IUPAC name of 1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol (CID 79189575) is 1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol is CC(C)=CC(O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol?
The InChIKey is MNMIDHDAMKWGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c1-7(2)5-11(14)8-3-4-9(12)10(13)6-8/h3-6,11,14H,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol?
1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol has a molecular weight of 198.21 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol is sourced from PubChem (CID 79189575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).