2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride

C9H8ClF3O — CID 139900062

IUPAC2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
SMILESO=C(Cl)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C9H8ClF3O/c10-7(14)8(9(11,12)13)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2
InChIKeyKOVACTKIGPOLNF-UHFFFAOYSA-N
MW224.61 g/mol
LogP2.90
Rot. Bonds1

About 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride

2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride (PubChem CID 139900062) has the molecular formula C9H8ClF3O and a molecular weight of 224.61 g/mol. Its IUPAC name is 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride.

Molecular Properties

Compound Name2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
PubChem CID139900062
Molecular FormulaC9H8ClF3O
Molecular Weight224.61 g/mol
Exact Mass224.02
IUPAC Name2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
SMILESO=C(Cl)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C9H8ClF3O/c10-7(14)8(9(11,12)13)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2
InChIKeyKOVACTKIGPOLNF-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo(2.2.1)hept-5-ene-2-carbonyl chloride
CID 98233
(1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 134979376
(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 134979946
Bicyclo[2.2.1]hept-5-ene-2-carbonylchloride, (1S,2R,4S)-
CID 11878786
Bicyclo[2.2.1]hept-2-ene-1-carbonyl chloride
CID 22035155
(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 25314892
3,3-Dimethylbicyclo(2.2.1)hept-5-ene-2-carbonyl chloride
CID 19102317
3-(Trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride
CID 58957744
3-Trifluoromethyl-bicyclo[2.2.1]hept-5-ene-carbonyl chloride
CID 86602576
3,3-Difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl fluoride
CID 89108292
(1S,2S,4S)-Bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 10942712
(1R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 101707850

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The IUPAC name of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride (CID 139900062) is 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride.
What is the SMILES notation for 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The canonical SMILES for 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride is O=C(Cl)C1(C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The InChIKey is KOVACTKIGPOLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O/c10-7(14)8(9(11,12)13)4-5-1-2-6(8)3-5/h1-2,5-6H,3-4H2.
What are the key properties of 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride has a molecular weight of 224.61 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride is sourced from PubChem (CID 139900062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).