2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate

C9H10F2O2 — CID 58435994

IUPAC2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate
SMILESO=C(OC1CC2C=CC1C2)C(F)F
InChIInChI=1S/C9H10F2O2/c10-8(11)9(12)13-7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2
InChIKeyCNMCALQATZVICZ-UHFFFAOYSA-N
MW188.17 g/mol
LogP1.76
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate

2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate (PubChem CID 58435994) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate
PubChem CID58435994
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate
SMILESO=C(OC1CC2C=CC1C2)C(F)F
InChIInChI=1S/C9H10F2O2/c10-8(11)9(12)13-7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2
InChIKeyCNMCALQATZVICZ-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo(2.2.1)hept-5-en-2-ol, 2-acetate
CID 95688
Propanoic acid, 2-methyl-, bicyclo(2.2.1)hept-5-en-2-yl ester
CID 44148318
2-Norbornen-5-ol, formate
CID 548723
Rel-(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl acetate
CID 639998
5-Methylacetoxynorbornene
CID 20385271
Norborn-2-ene-5-yl acrylate
CID 23074693
Ethylene 5norbornen-2-yl acetate
CID 69727795
(1S,2R,4S)-Bicyclo[2.2.1]hept-5-EN-2-YL acetate
CID 6553873
2-(2-Bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20873006
Methyl 2,2,3,3,4,4-hexafluoro-4-[(2,3,3-trifluoro-2-bicyclo[2.2.1]hept-5-enyl)oxy]butanoate
CID 21946921
[3,3-Difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 21946938
[2-(Trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 21946960

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate (CID 58435994) is 2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate is O=C(OC1CC2C=CC1C2)C(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate?
The InChIKey is CNMCALQATZVICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O2/c10-8(11)9(12)13-7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate?
2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate has a molecular weight of 188.17 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl 2,2-difluoroacetate is sourced from PubChem (CID 58435994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).