3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid

C9H11F3O2 — CID 68982342

IUPAC3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCC1)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-5(8(13)14)7(9(10,11)12)6-3-2-4-6/h6H,2-4H2,1H3,(H,13,14)
InChIKeyOJFCROYFHQSDTD-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.75
Rot. Bonds2

About 3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid

3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid (PubChem CID 68982342) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
PubChem CID68982342
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCC1)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-5(8(13)14)7(9(10,11)12)6-3-2-4-6/h6H,2-4H2,1H3,(H,13,14)
InChIKeyOJFCROYFHQSDTD-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-2-(trifluoromethyl)-2-heptenoic acid
CID 85930302
3-Cyclopentyl-3-fluoro-2-methylprop-2-enoic acid
CID 66725890
3-Cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
CID 68982110
3-Cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
CID 68982993
2-Methyl-3-[2-(trifluoromethyl)cyclobutyl]prop-2-enoic acid
CID 68983110
7,7,7-Trifluoro-2-methyl-3-(trifluoromethyl)hept-2-enoic acid
CID 87645599
3-(2,2,3,3,4,4-Hexafluorocyclobutyl)-2-methylprop-2-enoic acid
CID 87645675
2-[3-(Trifluoromethyl)pentan-2-ylidene]propanedioic acid
CID 88070823
(E)-3-fluoro-2-methyloct-2-enoic acid
CID 88441282
2-(Fluoromethyl)-3-methylhept-2-enoic acid
CID 88704373
5-Methyl-2-(trifluoromethyl)non-2-enoic acid
CID 91175639
5,5,6,6-Tetrafluoro-2-methyl-3-(2,2,2-trifluoroethyl)hex-2-enoic acid
CID 91338437

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The IUPAC name of 3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid (CID 68982342) is 3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The canonical SMILES for 3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C1CCC1)C(F)(F)F.
What is the InChIKey of 3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The InChIKey is OJFCROYFHQSDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-5(8(13)14)7(9(10,11)12)6-3-2-4-6/h6H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid has a molecular weight of 208.18 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4,4,4-trifluoro-2-methylbut-2-enoic acid is sourced from PubChem (CID 68982342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).