(2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate

C14H19F3O2 — CID 20826498

IUPAC(2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate
SMILESCC1(OC(=O)CC(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19F3O2/c1-13(19-12(18)7-14(15,16)17)10-3-8-2-9(5-10)6-11(13)4-8/h8-11H,2-7H2,1H3
InChIKeyDGFGOYLLVQXHSH-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.70
Rot. Bonds2

About (2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate

(2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate (PubChem CID 20826498) has the molecular formula C14H19F3O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate
PubChem CID20826498
Molecular FormulaC14H19F3O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name(2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate
SMILESCC1(OC(=O)CC(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H19F3O2/c1-13(19-12(18)7-14(15,16)17)10-3-8-2-9(5-10)6-11(13)4-8/h8-11H,2-7H2,1H3
InChIKeyDGFGOYLLVQXHSH-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyladamantan-2-yl trifluoroacetate
CID 10635191
3-Isopropyladamantan-1-yl trifluoroacetate
CID 117860129
2-Ethynyladamantan-2-yl acetate
CID 594013
(2-Ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 10063480
(2-Butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 10359280
2-(2-Trifluoromethyl-2-propenoyloxy)-2-methyladamantane
CID 11300692
(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-Methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826496
[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-Propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23399642

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate (CID 20826498) is (2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate is CC1(OC(=O)CC(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate?
The InChIKey is DGFGOYLLVQXHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O2/c1-13(19-12(18)7-14(15,16)17)10-3-8-2-9(5-10)6-11(13)4-8/h8-11H,2-7H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate?
(2-methyl-2-adamantyl) 3,3,3-trifluoropropanoate has a molecular weight of 276.30 g/mol, XLogP of 3.70, 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) 3,3,3-trifluoropropanoate is sourced from PubChem (CID 20826498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).