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

C9H13F3O — CID 62080411

IUPAC1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol
SMILESOC(C1=CCCCCC1)C(F)(F)F
InChIInChI=1S/C9H13F3O/c10-9(11,12)8(13)7-5-3-1-2-4-6-7/h5,8,13H,1-4,6H2
InChIKeyMRPQGPIERQCLNE-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.80
Rot. Bonds1

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

1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol (PubChem CID 62080411) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol
PubChem CID62080411
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol
SMILESOC(C1=CCCCCC1)C(F)(F)F
InChIInChI=1S/C9H13F3O/c10-9(11,12)8(13)7-5-3-1-2-4-6-7/h5,8,13H,1-4,6H2
InChIKeyMRPQGPIERQCLNE-UHFFFAOYSA-N
XLogP2.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.80
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)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol (CID 62080411) is 1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol is OC(C1=CCCCCC1)C(F)(F)F.
What is the InChIKey of 1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol?
The InChIKey is MRPQGPIERQCLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c10-9(11,12)8(13)7-5-3-1-2-4-6-7/h5,8,13H,1-4,6H2.
What are the key properties of 1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol?
1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol has a molecular weight of 194.20 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 62080411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).