9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

C16H21F3O2 — CID 20743951

IUPAC9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(=O)O)(C(F)(F)F)C3
InChIInChI=1S/C16H21F3O2/c1-6-7(2)10-4-9(6)12-8-3-11(13(10)12)15(5-8,14(20)21)16(17,18)19/h6-13H,3-5H2,1-2H3,(H,20,21)
InChIKeyVMVVCMHVJXWQNO-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.81
Rot. Bonds1

About 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (PubChem CID 20743951) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.

Molecular Properties

Compound Name9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
PubChem CID20743951
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(=O)O)(C(F)(F)F)C3
InChIInChI=1S/C16H21F3O2/c1-6-7(2)10-4-9(6)12-8-3-11(13(10)12)15(5-8,14(20)21)16(17,18)19/h6-13H,3-5H2,1-2H3,(H,20,21)
InChIKeyVMVVCMHVJXWQNO-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8-carboxylic acid
CID 15449236
1,4:5,8-Dimethanonaphthalene-4a,8a-dicarboxylic acid, octahydro-
CID 370518
5,6-Dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20593713
Tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20743950
Tert-butyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20826543
Tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826557
Tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020839
Tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 21053480
Tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742
3-Methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxolane-2,5-dione
CID 23542952
3-Methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]hexane-2,5-dione
CID 23542953
2-Methyl-3-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]butanedioic acid
CID 23542954

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The IUPAC name of 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (CID 20743951) is 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.
What is the SMILES notation for 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The canonical SMILES for 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is CC1C(C)C2CC1C1C3CC(C21)C(C(=O)O)(C(F)(F)F)C3.
What is the InChIKey of 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The InChIKey is VMVVCMHVJXWQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-6-7(2)10-4-9(6)12-8-3-11(13(10)12)15(5-8,14(20)21)16(17,18)19/h6-13H,3-5H2,1-2H3,(H,20,21).
What are the key properties of 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid has a molecular weight of 302.34 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is sourced from PubChem (CID 20743951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).