3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride

C11H10ClF3O — CID 58957744

IUPAC3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride
SMILESO=C(Cl)C1(C(F)(F)F)CC2C3C=CC(C3)C21
InChIInChI=1S/C11H10ClF3O/c12-9(16)10(11(13,14)15)4-7-5-1-2-6(3-5)8(7)10/h1-2,5-8H,3-4H2
InChIKeyXSCCWVXFBNVTNG-UHFFFAOYSA-N
MW250.65 g/mol
LogP3.14
Rot. Bonds1

About 3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride

3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride (PubChem CID 58957744) has the molecular formula C11H10ClF3O and a molecular weight of 250.65 g/mol. Its IUPAC name is 3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride.

Molecular Properties

Compound Name3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride
PubChem CID58957744
Molecular FormulaC11H10ClF3O
Molecular Weight250.65 g/mol
Exact Mass250.04
IUPAC Name3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride
SMILESO=C(Cl)C1(C(F)(F)F)CC2C3C=CC(C3)C21
InChIInChI=1S/C11H10ClF3O/c12-9(16)10(11(13,14)15)4-7-5-1-2-6(3-5)8(7)10/h1-2,5-8H,3-4H2
InChIKeyXSCCWVXFBNVTNG-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.65
LogP ≤ 53.14
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

(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
3-Trifluoromethyl-bicyclo[2.2.1]hept-5-ene-carbonyl chloride
CID 86602576
2-(Trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 139900062
Allylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 20070591
1,2-Bis(prop-2-enyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 20070594
Tricyclo[4.2.1.0~2,5~]non-7-ene-3-carbonyl chloride
CID 45081514
(3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride
CID 132501482

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride?
The IUPAC name of 3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride (CID 58957744) is 3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride.
What is the SMILES notation for 3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride?
The canonical SMILES for 3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride is O=C(Cl)C1(C(F)(F)F)CC2C3C=CC(C3)C21.
What is the InChIKey of 3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride?
The InChIKey is XSCCWVXFBNVTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O/c12-9(16)10(11(13,14)15)4-7-5-1-2-6(3-5)8(7)10/h1-2,5-8H,3-4H2.
What are the key properties of 3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride?
3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride has a molecular weight of 250.65 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)tricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride is sourced from PubChem (CID 58957744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).