3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate

C21H22F3O3- — CID 170685982

IUPAC3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate
SMILESCC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C21H23F3O3/c1-20(9-13-7-15(20)18-11-3-2-10(6-11)17(13)18)27-16-8-12(19(25)26)4-5-14(16)21(22,23)24/h4-5,8,10-11,13,15,17-18H,2-3,6-7,9H2,1H3,(H,25,26)/p-1
InChIKeySJXCVDUCALSISY-UHFFFAOYSA-M
MW379.40 g/mol
LogP3.91
Rot. Bonds3

About 3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate

3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate (PubChem CID 170685982) has the molecular formula C21H22F3O3- and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate
PubChem CID170685982
Molecular FormulaC21H22F3O3-
Molecular Weight379.40 g/mol
Exact Mass379.15
IUPAC Name3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate
SMILESCC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C21H23F3O3/c1-20(9-13-7-15(20)18-11-3-2-10(6-11)17(13)18)27-16-8-12(19(25)26)4-5-14(16)21(22,23)24/h4-5,8,10-11,13,15,17-18H,2-3,6-7,9H2,1H3,(H,25,26)/p-1
InChIKeySJXCVDUCALSISY-UHFFFAOYSA-M
XLogP3.91
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(Trifluoromethyl)phenyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 68211725
3-[[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]-5-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 146557228
2,2-Difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypentanoic acid
CID 156384010
3-[4-[(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoic acid
CID 156384011
3-Cyclohexyl-3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoropropanoic acid
CID 156384033
3-cyclohexyl-2,2-difluoro-3-[4-[[(7S)-8-methyl-8-tricyclo[5.2.1.02,6]decanyl]oxy]benzoyl]oxypropanoic acid
CID 156384035
3-Cyclohexyl-2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoic acid
CID 156384037
3-Cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoic acid
CID 156384041
3-[4-[[(7S)-8-ethyl-8-tricyclo[5.2.1.02,6]decanyl]oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoic acid
CID 156384079
2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156384084
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156384088
2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoic acid
CID 156384127

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate (CID 170685982) is 3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate is CC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate?
The InChIKey is SJXCVDUCALSISY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23F3O3/c1-20(9-13-7-15(20)18-11-3-2-10(6-11)17(13)18)27-16-8-12(19(25)26)4-5-14(16)21(22,23)24/h4-5,8,10-11,13,15,17-18H,2-3,6-7,9H2,1H3,(H,25,26)/p-1.
What are the key properties of 3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate?
3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate has a molecular weight of 379.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170685982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).