1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol

C14H18F2O2 — CID 167796019

IUPAC1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol
SMILESCC(C)=CCOc1ccc(C(C)(O)C(F)F)cc1
InChIInChI=1S/C14H18F2O2/c1-10(2)8-9-18-12-6-4-11(5-7-12)14(3,17)13(15)16/h4-8,13,17H,9H2,1-3H3
InChIKeyZQLMCKZQMSJQQC-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.50
Rot. Bonds5

About 1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol

1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol (PubChem CID 167796019) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol
PubChem CID167796019
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol
SMILESCC(C)=CCOc1ccc(C(C)(O)C(F)F)cc1
InChIInChI=1S/C14H18F2O2/c1-10(2)8-9-18-12-6-4-11(5-7-12)14(3,17)13(15)16/h4-8,13,17H,9H2,1-3H3
InChIKeyZQLMCKZQMSJQQC-UHFFFAOYSA-N
XLogP3.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol?
The IUPAC name of 1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol (CID 167796019) is 1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol?
The canonical SMILES for 1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol is CC(C)=CCOc1ccc(C(C)(O)C(F)F)cc1.
What is the InChIKey of 1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol?
The InChIKey is ZQLMCKZQMSJQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-10(2)8-9-18-12-6-4-11(5-7-12)14(3,17)13(15)16/h4-8,13,17H,9H2,1-3H3.
What are the key properties of 1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol?
1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol has a molecular weight of 256.29 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol is sourced from PubChem (CID 167796019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).