2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol

C14H19F5O2 — CID 21018014

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol
SMILESCCC(O)(C(F)(F)F)C(F)(F)C(C)(O)C1CC2C=CC1C2
InChIInChI=1S/C14H19F5O2/c1-3-12(21,14(17,18)19)13(15,16)11(2,20)10-7-8-4-5-9(10)6-8/h4-5,8-10,20-21H,3,6-7H2,1-2H3
InChIKeyNIICKBPAIVWUBS-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.29
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol

2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol (PubChem CID 21018014) has the molecular formula C14H19F5O2 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol
PubChem CID21018014
Molecular FormulaC14H19F5O2
Molecular Weight314.29 g/mol
Exact Mass314.13
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol
SMILESCCC(O)(C(F)(F)F)C(F)(F)C(C)(O)C1CC2C=CC1C2
InChIInChI=1S/C14H19F5O2/c1-3-12(21,14(17,18)19)13(15,16)11(2,20)10-7-8-4-5-9(10)6-8/h4-5,8-10,20-21H,3,6-7H2,1-2H3
InChIKeyNIICKBPAIVWUBS-UHFFFAOYSA-N
XLogP3.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.29
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 2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol (CID 21018014) is 2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol is CCC(O)(C(F)(F)F)C(F)(F)C(C)(O)C1CC2C=CC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol?
The InChIKey is NIICKBPAIVWUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F5O2/c1-3-12(21,14(17,18)19)13(15,16)11(2,20)10-7-8-4-5-9(10)6-8/h4-5,8-10,20-21H,3,6-7H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol?
2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol has a molecular weight of 314.29 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol is sourced from PubChem (CID 21018014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).