1-(3,4-difluorophenyl)hept-1-yn-3-ol

C13H14F2O — CID 146003105

IUPAC1-(3,4-difluorophenyl)hept-1-yn-3-ol
SMILESCCCCC(O)C#Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O/c1-2-3-4-11(16)7-5-10-6-8-12(14)13(15)9-10/h6,8-9,11,16H,2-4H2,1H3
InChIKeyVVCUKADBXHQRRW-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.87
Rot. Bonds3

About 1-(3,4-difluorophenyl)hept-1-yn-3-ol

1-(3,4-difluorophenyl)hept-1-yn-3-ol (PubChem CID 146003105) has the molecular formula C13H14F2O and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)hept-1-yn-3-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)hept-1-yn-3-ol
PubChem CID146003105
Molecular FormulaC13H14F2O
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name1-(3,4-difluorophenyl)hept-1-yn-3-ol
SMILESCCCCC(O)C#Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O/c1-2-3-4-11(16)7-5-10-6-8-12(14)13(15)9-10/h6,8-9,11,16H,2-4H2,1H3
InChIKeyVVCUKADBXHQRRW-UHFFFAOYSA-N
XLogP2.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)hept-1-yn-3-ol?
The IUPAC name of 1-(3,4-difluorophenyl)hept-1-yn-3-ol (CID 146003105) is 1-(3,4-difluorophenyl)hept-1-yn-3-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)hept-1-yn-3-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)hept-1-yn-3-ol is CCCCC(O)C#Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)hept-1-yn-3-ol?
The InChIKey is VVCUKADBXHQRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O/c1-2-3-4-11(16)7-5-10-6-8-12(14)13(15)9-10/h6,8-9,11,16H,2-4H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)hept-1-yn-3-ol?
1-(3,4-difluorophenyl)hept-1-yn-3-ol has a molecular weight of 224.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)hept-1-yn-3-ol is sourced from PubChem (CID 146003105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).