4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

C13H13F3 — CID 139646202

IUPAC4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILESFC(F)(F)C1=CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C13H13F3/c14-13(15,16)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,5-9,11-12H,3-4H2
InChIKeyAEMVNDJDDRGVKF-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.56
Rot. Bonds

About 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene

4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (PubChem CID 139646202) has the molecular formula C13H13F3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene.

Molecular Properties

Compound Name4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
PubChem CID139646202
Molecular FormulaC13H13F3
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene
SMILESFC(F)(F)C1=CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C13H13F3/c14-13(15,16)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,5-9,11-12H,3-4H2
InChIKeyAEMVNDJDDRGVKF-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3,3a,4,7,7a-Hexahydro-4,7-methano-1H-indene
CID 86868
1,4:5,8-Dimethanonaphthalene,1,4,4a,5,8,8a-hexahydro-,(1alpha,4alpha,4aalpha,5beta,8beta,8aalpha)-
CID 136845
4,7-Methano-1H-indene, 2,3,3a,4,7,7a-hexahydro-, (3aR,4S,7R,7aS)-rel-
CID 10920556
(1S,2S,6R,7R)-tricyclo[5.2.1.02,6]dec-8-ene
CID 11094666
5,10-Difluorotricyclo[5.2.1.0(2,6)]deca-3,8-diene
CID 558560
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,5,8-hexahydro-, (1alpha,4alpha,5beta,8beta)-
CID 144597
2,3,3,4,4,5,5,6-Octafluorotricyclo[5.2.1.02,6]dec-8-ene
CID 12040132
9,9,10-Trifluoro-10-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 15759015
9,9,10-Trifluoro-10-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene
CID 22026370
9-Fluorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 22480630
5-(2,2,2-Trifluoroethyl)bicyclo[2.2.1]hept-2-ene
CID 57892847
5-(3,3,3-Trifluoropropyl)bicyclo[2.2.1]hept-2-ene
CID 57892850

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The IUPAC name of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene (CID 139646202) is 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene.
What is the SMILES notation for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The canonical SMILES for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is FC(F)(F)C1=CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
The InChIKey is AEMVNDJDDRGVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3/c14-13(15,16)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,5-9,11-12H,3-4H2.
What are the key properties of 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene?
4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene has a molecular weight of 226.24 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene is sourced from PubChem (CID 139646202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).