1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol

C17H23F5O2 — CID 21018007

IUPAC1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol
SMILESOC(C(F)(F)F)C(F)(F)C(O)C1(C2CC3C=CC2C3)CCCCC1
InChIInChI=1S/C17H23F5O2/c18-16(19,14(24)17(20,21)22)13(23)15(6-2-1-3-7-15)12-9-10-4-5-11(12)8-10/h4-5,10-14,23-24H,1-3,6-9H2
InChIKeyVJQYYEOXLMEOOK-UHFFFAOYSA-N
MW354.36 g/mol
LogP4.07
Rot. Bonds4

About 1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol

1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol (PubChem CID 21018007) has the molecular formula C17H23F5O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol
PubChem CID21018007
Molecular FormulaC17H23F5O2
Molecular Weight354.36 g/mol
Exact Mass354.16
IUPAC Name1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol
SMILESOC(C(F)(F)F)C(F)(F)C(O)C1(C2CC3C=CC2C3)CCCCC1
InChIInChI=1S/C17H23F5O2/c18-16(19,14(24)17(20,21)22)13(23)15(6-2-1-3-7-15)12-9-10-4-5-11(12)8-10/h4-5,10-14,23-24H,1-3,6-9H2
InChIKeyVJQYYEOXLMEOOK-UHFFFAOYSA-N
XLogP4.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.07
H-Bond Donors ≤ 52
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-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol (CID 21018007) is 1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol is OC(C(F)(F)F)C(F)(F)C(O)C1(C2CC3C=CC2C3)CCCCC1.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol?
The InChIKey is VJQYYEOXLMEOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F5O2/c18-16(19,14(24)17(20,21)22)13(23)15(6-2-1-3-7-15)12-9-10-4-5-11(12)8-10/h4-5,10-14,23-24H,1-3,6-9H2.
What are the key properties of 1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol?
1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol has a molecular weight of 354.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]hept-5-enyl)cyclohexyl]-2,2,4,4,4-pentafluorobutane-1,3-diol is sourced from PubChem (CID 21018007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).