(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride

C11H8ClF7O — CID 134979946

IUPAC(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
SMILESO=C(Cl)[C@H]1[C@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H8ClF7O/c12-8(20)6-4-1-2-5(3-4)7(6)9(13,14)10(15,16)11(17,18)19/h1-2,4-7H,3H2/t4-,5+,6-,7-/m1/s1
InChIKeyOBWXQRXHIKMMPO-XZBKPIIZSA-N
MW324.62 g/mol
LogP4.02
Rot. Bonds3

About (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride

(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride (PubChem CID 134979946) has the molecular formula C11H8ClF7O and a molecular weight of 324.62 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
PubChem CID134979946
Molecular FormulaC11H8ClF7O
Molecular Weight324.62 g/mol
Exact Mass324.02
IUPAC Name(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
SMILESO=C(Cl)[C@H]1[C@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H8ClF7O/c12-8(20)6-4-1-2-5(3-4)7(6)9(13,14)10(15,16)11(17,18)19/h1-2,4-7H,3H2/t4-,5+,6-,7-/m1/s1
InChIKeyOBWXQRXHIKMMPO-XZBKPIIZSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.62
LogP ≤ 54.02
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'}, {'alert_name': 'Perfluorinated_chain', '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
Bicyclo[2.2.1]hept-5-ene-2-carbonylchloride, (1S,2R,4S)-
CID 11878786
(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
2-(Trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 139900062
2,2,2-Trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 142893812
(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
(2R,3S)-3-but-1-en-2-ylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 134856802

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The IUPAC name of (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) is (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride.
What is the SMILES notation for (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The canonical SMILES for (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride is O=C(Cl)[C@H]1[C@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
The InChIKey is OBWXQRXHIKMMPO-XZBKPIIZSA-N. The full InChI is InChI=1S/C11H8ClF7O/c12-8(20)6-4-1-2-5(3-4)7(6)9(13,14)10(15,16)11(17,18)19/h1-2,4-7H,3H2/t4-,5+,6-,7-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride?
(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride has a molecular weight of 324.62 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride is sourced from PubChem (CID 134979946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).