2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid

C13H19F3O2 — CID 67518551

IUPAC2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid
SMILESCCC(C(=O)O)(C1C2CCC(C2)C1C)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-3-12(11(17)18,13(14,15)16)10-7(2)8-4-5-9(10)6-8/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyFSJBHNCZYYKLMZ-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.71
Rot. Bonds3

About 2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid

2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid (PubChem CID 67518551) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid
PubChem CID67518551
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid
SMILESCCC(C(=O)O)(C1C2CCC(C2)C1C)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-3-12(11(17)18,13(14,15)16)10-7(2)8-4-5-9(10)6-8/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyFSJBHNCZYYKLMZ-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,3S,4R)-3-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 130765151
(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 163414856
(1R,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 91107187
(1S,4R)-5-methylbicyclo[2.1.1]hexane
CID 154518789
2-methyl-2-(trifluoromethyl)butanoic acid;bis(yttrium)
CID 21063652
2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid
CID 113308504
2-(7-methyl-2-tricyclo[4.2.1.03,8]nonanyl)acetic acid
CID 167169071
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate
CID 58225803
(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18634641
(3R)-3-methyl-3-[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]pentanoic acid
CID 98891185
3-acetyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-acetyl-4,5-dimethylcyclohexane-1-carboxylic acid;butane;2,3-dimethylbicyclo[2.2.1]heptane;2,2-dimethylbutane;1,2-dimethylcyclohexane;2-methoxypropane;2-methylpropanoic acid
CID 157282786

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid (CID 67518551) is 2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid is CCC(C(=O)O)(C1C2CCC(C2)C1C)C(F)(F)F.
What is the InChIKey of 2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid?
The InChIKey is FSJBHNCZYYKLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-3-12(11(17)18,13(14,15)16)10-7(2)8-4-5-9(10)6-8/h7-10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid?
2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid has a molecular weight of 264.29 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 67518551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).