2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C16H19F3O2 — CID 159615025

IUPAC2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC12C3C=CC(C3)C1C1CC2CC1C(=O)OCC(F)(F)F
InChIInChI=1S/C16H19F3O2/c1-15-9-3-2-8(4-9)13(15)11-5-10(15)6-12(11)14(20)21-7-16(17,18)19/h2-3,8-13H,4-7H2,1H3
InChIKeyMNEHDDMNBUCHKD-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.58
Rot. Bonds2

About 2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 159615025) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID159615025
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC12C3C=CC(C3)C1C1CC2CC1C(=O)OCC(F)(F)F
InChIInChI=1S/C16H19F3O2/c1-15-9-3-2-8(4-9)13(15)11-5-10(15)6-12(11)14(20)21-7-16(17,18)19/h2-3,8-13H,4-7H2,1H3
InChIKeyMNEHDDMNBUCHKD-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
2,2,2-trifluoroethyl (1S,2R,4R)-2,3,3-trimethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101358450
2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate
CID 172746600
bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141430444
2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122546116
2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 88894461
2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 88981350
3,3,4-trifluoro-4-(2,2,2-trifluoroethoxy)tricyclo[4.2.1.02,5]non-7-ene
CID 123655038
(1S,2R,4R)-3,3-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51411750
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 139964431
2,2,3,3,4,4,5,5-octafluoropentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59126194

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 159615025) is 2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC12C3C=CC(C3)C1C1CC2CC1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is MNEHDDMNBUCHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-15-9-3-2-8(4-9)13(15)11-5-10(15)6-12(11)14(20)21-7-16(17,18)19/h2-3,8-13H,4-7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 300.32 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 159615025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).