(2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate

C19H27F3O2 — CID 20826496

IUPAC(2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC1(OC(=O)C2(C(F)(F)F)CCCCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H27F3O2/c1-17(14-8-12-7-13(10-14)11-15(17)9-12)24-16(23)18(19(20,21)22)5-3-2-4-6-18/h12-15H,2-11H2,1H3
InChIKeyVEJRBYANXNGZDV-UHFFFAOYSA-N
MW344.42 g/mol
LogP5.26
Rot. Bonds2

About (2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate

(2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 20826496) has the molecular formula C19H27F3O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID20826496
Molecular FormulaC19H27F3O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name(2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC1(OC(=O)C2(C(F)(F)F)CCCCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H27F3O2/c1-17(14-8-12-7-13(10-14)11-15(17)9-12)24-16(23)18(19(20,21)22)5-3-2-4-6-18/h12-15H,2-11H2,1H3
InChIKeyVEJRBYANXNGZDV-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(4aS,6aS,6aR,6bR,8aS,9R,12aR,14aS,14bR)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-4a-yl] acetate
CID 163005105
(2-Methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20743935
2-(1-Adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 20756251
2-(1-Adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826466
2-(1-Adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826467
(2-Methyl-2-adamantyl) 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826497
(2-Methyl-2-adamantyl) 3,3,3-trifluoropropanoate
CID 20826498
1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate
CID 21020805
Tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21020841
[2-(1-Adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21040553
(2-Ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063618
(2-Methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 57806688

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate (CID 20826496) is (2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate is CC1(OC(=O)C2(C(F)(F)F)CCCCC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is VEJRBYANXNGZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O2/c1-17(14-8-12-7-13(10-14)11-15(17)9-12)24-16(23)18(19(20,21)22)5-3-2-4-6-18/h12-15H,2-11H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate?
(2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 20826496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).