4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol

C19H24F2O — CID 123469345

IUPAC4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol
SMILESCC1=C(C)CC(c2ccc(F)c(F)c2)=C(CCC(C)(C)O)C1
InChIInChI=1S/C19H24F2O/c1-12-9-15(7-8-19(3,4)22)16(10-13(12)2)14-5-6-17(20)18(21)11-14/h5-6,11,22H,7-10H2,1-4H3
InChIKeyXIRNQUGXUZFHRS-UHFFFAOYSA-N
MW306.40 g/mol
LogP5.40
Rot. Bonds4

About 4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol

4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol (PubChem CID 123469345) has the molecular formula C19H24F2O and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol
PubChem CID123469345
Molecular FormulaC19H24F2O
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol
SMILESCC1=C(C)CC(c2ccc(F)c(F)c2)=C(CCC(C)(C)O)C1
InChIInChI=1S/C19H24F2O/c1-12-9-15(7-8-19(3,4)22)16(10-13(12)2)14-5-6-17(20)18(21)11-14/h5-6,11,22H,7-10H2,1-4H3
InChIKeyXIRNQUGXUZFHRS-UHFFFAOYSA-N
XLogP5.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol (CID 123469345) is 4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol is CC1=C(C)CC(c2ccc(F)c(F)c2)=C(CCC(C)(C)O)C1.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol?
The InChIKey is XIRNQUGXUZFHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O/c1-12-9-15(7-8-19(3,4)22)16(10-13(12)2)14-5-6-17(20)18(21)11-14/h5-6,11,22H,7-10H2,1-4H3.
What are the key properties of 4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol?
4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol has a molecular weight of 306.40 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 123469345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).