3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid

C15H19F3O2 — CID 70117846

IUPAC3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
SMILESCC12CC3CC(CC(C3)C1C=C(C(=O)O)C(F)(F)F)C2
InChIInChI=1S/C15H19F3O2/c1-14-6-8-2-9(7-14)4-10(3-8)11(14)5-12(13(19)20)15(16,17)18/h5,8-11H,2-4,6-7H2,1H3,(H,19,20)
InChIKeyPDPDZGGZAKLDPE-UHFFFAOYSA-N
MW288.31 g/mol
LogP4.02
Rot. Bonds2

About 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid

3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid (PubChem CID 70117846) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
PubChem CID70117846
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
SMILESCC12CC3CC(CC(C3)C1C=C(C(=O)O)C(F)(F)F)C2
InChIInChI=1S/C15H19F3O2/c1-14-6-8-2-9(7-14)4-10(3-8)11(14)5-12(13(19)20)15(16,17)18/h5,8-11H,2-4,6-7H2,1H3,(H,19,20)
InChIKeyPDPDZGGZAKLDPE-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-Adamantyl)-2-(fluoromethyl)prop-2-enoic acid
CID 66725708
3-(2-Ethyl-1-adamantyl)-2-fluoroprop-2-enoic acid
CID 67320771
3-(2-Ethyl-2-adamantyl)-2-fluoroprop-2-enoic acid
CID 67320772
2-Fluoro-3-(2-methyl-1-adamantyl)prop-2-enoic acid
CID 67321923
2-Fluoro-3-(2-methyl-2-adamantyl)prop-2-enoic acid
CID 67321925
3-(1-Adamantyl)-2-(trifluoromethyl)but-2-enoic acid
CID 69572158
Trifluoromethyl 3-(2-adamantyl)-2-methylprop-2-enoate
CID 69744074
3-(1-Adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
CID 69968116
(E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 70117551
3-(1-Ethyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid
CID 70117554
3-(1-Adamantyl)-2-(trifluoromethyl)pent-2-enoic acid
CID 70117555
(Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid
CID 70117844

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid?
The IUPAC name of 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid (CID 70117846) is 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid?
The canonical SMILES for 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid is CC12CC3CC(CC(C3)C1C=C(C(=O)O)C(F)(F)F)C2.
What is the InChIKey of 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid?
The InChIKey is PDPDZGGZAKLDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-14-6-8-2-9(7-14)4-10(3-8)11(14)5-12(13(19)20)15(16,17)18/h5,8-11H,2-4,6-7H2,1H3,(H,19,20).
What are the key properties of 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid?
3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid has a molecular weight of 288.31 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-adamantyl)-2-(trifluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 70117846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).