4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H15ClF3NO2 — CID 2891545

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1C2C=CC1C1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C21
InChIInChI=1S/C19H15ClF3NO2/c1-8(2)14-10-4-5-11(14)16-15(10)17(25)24(18(16)26)13-7-9(19(21,22)23)3-6-12(13)20/h3-7,10-11,15-16H,1-2H3
InChIKeyXNVKQUIGVYDPJL-UHFFFAOYSA-N
MW381.78 g/mol
LogP4.62
Rot. Bonds1

About 4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2891545) has the molecular formula C19H15ClF3NO2 and a molecular weight of 381.78 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2891545
Molecular FormulaC19H15ClF3NO2
Molecular Weight381.78 g/mol
Exact Mass381.07
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1C2C=CC1C1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C21
InChIInChI=1S/C19H15ClF3NO2/c1-8(2)14-10-4-5-11(14)16-15(10)17(25)24(18(16)26)13-7-9(19(21,22)23)3-6-12(13)20/h3-7,10-11,15-16H,1-2H3
InChIKeyXNVKQUIGVYDPJL-UHFFFAOYSA-N
XLogP4.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11438217
2-(3-chloro-4-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2732286
(2S,6R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44389070
(2S,6R)-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44389096
(2R,6S)-4-(3-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 44389123
2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 652379
8-cyclopentylidene-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 583341
2-[2-chloro-5-(trifluoromethyl)phenyl]hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2900348
8-Methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2733025
2-[4-chloro-3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 4131723
2-[2-chloro-5-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 5041298
2-(4-Chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione
CID 3107209

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2891545) is 4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)=C1C2C=CC1C1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)C21.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XNVKQUIGVYDPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO2/c1-8(2)14-10-4-5-11(14)16-15(10)17(25)24(18(16)26)13-7-9(19(21,22)23)3-6-12(13)20/h3-7,10-11,15-16H,1-2H3.
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 381.78 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2891545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).