(1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C17H13F3O — CID 134843985

IUPAC(1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(C(F)(F)F)=C(c2ccccc2)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C17H13F3O/c18-17(19,20)15-13(9-4-2-1-3-5-9)12-10-6-7-11(8-10)14(12)16(15)21/h1-7,10-12,14H,8H2/t10-,11+,12-,14-/m0/s1
InChIKeyYGEKYRFUHLFHFC-OPDFLTKYSA-N
MW290.28 g/mol
LogP4.02
Rot. Bonds1

About (1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 134843985) has the molecular formula C17H13F3O and a molecular weight of 290.28 g/mol. Its IUPAC name is (1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID134843985
Molecular FormulaC17H13F3O
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(C(F)(F)F)=C(c2ccccc2)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C17H13F3O/c18-17(19,20)15-13(9-4-2-1-3-5-9)12-10-6-7-11(8-10)14(12)16(15)21/h1-7,10-12,14H,8H2/t10-,11+,12-,14-/m0/s1
InChIKeyYGEKYRFUHLFHFC-OPDFLTKYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7S)-5-(4-methoxyphenyl)-4-phenyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 132543669
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
3-diphenoxyphosphoryl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene
CID 74955564
(1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 102418640
(1R,2R,4S,5S)-2,4-diphenylbicyclo[3.2.1]oct-6-en-3-one
CID 10978676
(1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389474
2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101128587
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 5067256
(1R,2R,7R,8R)-4,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 18556027
(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11095035

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 134843985) is (1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(C(F)(F)F)=C(c2ccccc2)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is YGEKYRFUHLFHFC-OPDFLTKYSA-N. The full InChI is InChI=1S/C17H13F3O/c18-17(19,20)15-13(9-4-2-1-3-5-9)12-10-6-7-11(8-10)14(12)16(15)21/h1-7,10-12,14H,8H2/t10-,11+,12-,14-/m0/s1.
What are the key properties of (1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 290.28 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-5-phenyl-4-(trifluoromethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 134843985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).