1-(cyclohepten-1-yl)-2,2-difluoroethanol

C9H14F2O — CID 104632732

IUPAC1-(cyclohepten-1-yl)-2,2-difluoroethanol
SMILESOC(C1=CCCCCC1)C(F)F
InChIInChI=1S/C9H14F2O/c10-9(11)8(12)7-5-3-1-2-4-6-7/h5,8-9,12H,1-4,6H2
InChIKeyRUAHVCDZOVRPLD-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.50
Rot. Bonds2

About 1-(cyclohepten-1-yl)-2,2-difluoroethanol

1-(cyclohepten-1-yl)-2,2-difluoroethanol (PubChem CID 104632732) has the molecular formula C9H14F2O and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-2,2-difluoroethanol.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-2,2-difluoroethanol
PubChem CID104632732
Molecular FormulaC9H14F2O
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name1-(cyclohepten-1-yl)-2,2-difluoroethanol
SMILESOC(C1=CCCCCC1)C(F)F
InChIInChI=1S/C9H14F2O/c10-9(11)8(12)7-5-3-1-2-4-6-7/h5,8-9,12H,1-4,6H2
InChIKeyRUAHVCDZOVRPLD-UHFFFAOYSA-N
XLogP2.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.50
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 1-(cyclohepten-1-yl)-2,2-difluoroethanol?
The IUPAC name of 1-(cyclohepten-1-yl)-2,2-difluoroethanol (CID 104632732) is 1-(cyclohepten-1-yl)-2,2-difluoroethanol.
What is the SMILES notation for 1-(cyclohepten-1-yl)-2,2-difluoroethanol?
The canonical SMILES for 1-(cyclohepten-1-yl)-2,2-difluoroethanol is OC(C1=CCCCCC1)C(F)F.
What is the InChIKey of 1-(cyclohepten-1-yl)-2,2-difluoroethanol?
The InChIKey is RUAHVCDZOVRPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O/c10-9(11)8(12)7-5-3-1-2-4-6-7/h5,8-9,12H,1-4,6H2.
What are the key properties of 1-(cyclohepten-1-yl)-2,2-difluoroethanol?
1-(cyclohepten-1-yl)-2,2-difluoroethanol has a molecular weight of 176.21 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-2,2-difluoroethanol is sourced from PubChem (CID 104632732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).