2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate

C21H31F3O2 — CID 20826466

IUPAC2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC(C)(OC(=O)C1(C(F)(F)F)CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31F3O2/c1-18(2,19-11-14-8-15(12-19)10-16(9-14)13-19)26-17(25)20(21(22,23)24)6-4-3-5-7-20/h14-16H,3-13H2,1-2H3
InChIKeyDNEFATKOIWPJPS-UHFFFAOYSA-N
MW372.47 g/mol
LogP6.04
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate

2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 20826466) has the molecular formula C21H31F3O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID20826466
Molecular FormulaC21H31F3O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCC(C)(OC(=O)C1(C(F)(F)F)CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31F3O2/c1-18(2,19-11-14-8-15(12-19)10-16(9-14)13-19)26-17(25)20(21(22,23)24)6-4-3-5-7-20/h14-16H,3-13H2,1-2H3
InChIKeyDNEFATKOIWPJPS-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate (CID 20826466) is 2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate is CC(C)(OC(=O)C1(C(F)(F)F)CCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is DNEFATKOIWPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O2/c1-18(2,19-11-14-8-15(12-19)10-16(9-14)13-19)26-17(25)20(21(22,23)24)6-4-3-5-7-20/h14-16H,3-13H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate?
2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 20826466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).