[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone

C16H13F5O — CID 11602120

IUPAC[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1[C@H](C(F)(F)C(F)(F)F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H13F5O/c17-15(18,16(19,20)21)13-11-7-6-10(8-11)12(13)14(22)9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10-,11+,12+,13+/m0/s1
InChIKeySTDYJLLDONDZRP-UMSGYPCISA-N
MW316.27 g/mol
LogP4.51
Rot. Bonds3

About [(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone

[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone (PubChem CID 11602120) has the molecular formula C16H13F5O and a molecular weight of 316.27 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
PubChem CID11602120
Molecular FormulaC16H13F5O
Molecular Weight316.27 g/mol
Exact Mass316.09
IUPAC Name[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1[C@H](C(F)(F)C(F)(F)F)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H13F5O/c17-15(18,16(19,20)21)13-11-7-6-10(8-11)12(13)14(22)9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10-,11+,12+,13+/m0/s1
InChIKeySTDYJLLDONDZRP-UMSGYPCISA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
[(1R,2S,3S,4R)-3-(pyridine-4-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-4-ylmethanone
CID 129385522
2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101128587
[(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone
CID 11702712
3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 152769128
[(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone
CID 54577912
[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98066243
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
[(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 102083542
(1R,4S)-5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 15837042
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The IUPAC name of [(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone (CID 11602120) is [(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone.
What is the SMILES notation for [(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The canonical SMILES for [(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone is O=C(c1ccccc1)[C@H]1[C@H](C(F)(F)C(F)(F)F)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
The InChIKey is STDYJLLDONDZRP-UMSGYPCISA-N. The full InChI is InChI=1S/C16H13F5O/c17-15(18,16(19,20)21)13-11-7-6-10(8-11)12(13)14(22)9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10-,11+,12+,13+/m0/s1.
What are the key properties of [(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone?
[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone has a molecular weight of 316.27 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone is sourced from PubChem (CID 11602120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).