6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C13H15F3O3 — CID 143707624

IUPAC6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=C(C(=O)C1(C)CC2CC(C(=O)O)C1C2)C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-6(13(14,15)16)10(17)12(2)5-7-3-8(11(18)19)9(12)4-7/h7-9H,1,3-5H2,2H3,(H,18,19)
InChIKeyPLVDYPNBHAZJOJ-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.81
Rot. Bonds3

About 6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 143707624) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID143707624
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=C(C(=O)C1(C)CC2CC(C(=O)O)C1C2)C(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-6(13(14,15)16)10(17)12(2)5-7-3-8(11(18)19)9(12)4-7/h7-9H,1,3-5H2,2H3,(H,18,19)
InChIKeyPLVDYPNBHAZJOJ-UHFFFAOYSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Terrecyclic acid A
CID 14807158
(1S,5R,6S,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 14807156
11,11-Dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 5148579
(-)-Terrecyclic acid A
CID 339487
(3As,4r,7r,7ar)-9,9-dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid
CID 128477
(1R,5R,6R,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 162890193
2-[2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 87541535
2-[[2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 87542021
2-[[3-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 91403907
(1R,5S,6R,9S)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 54611046
2-[(3aR,6aS)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetic acid
CID 334333
6-Methyl-6-(2-methylprop-2-enoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 143707583

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 143707624) is 6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is C=C(C(=O)C1(C)CC2CC(C(=O)O)C1C2)C(F)(F)F.
What is the InChIKey of 6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PLVDYPNBHAZJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-6(13(14,15)16)10(17)12(2)5-7-3-8(11(18)19)9(12)4-7/h7-9H,1,3-5H2,2H3,(H,18,19).
What are the key properties of 6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 143707624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).