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

C11H15F3O2 — CID 68982110

IUPAC3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-7(10(15)16)9(11(12,13)14)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,15,16)
InChIKeyFJIUIPWOTSVDPM-UHFFFAOYSA-N
MW236.23 g/mol
LogP3.53
Rot. Bonds2

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

3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid (PubChem CID 68982110) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
PubChem CID68982110
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-7(10(15)16)9(11(12,13)14)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,15,16)
InChIKeyFJIUIPWOTSVDPM-UHFFFAOYSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The IUPAC name of 3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid (CID 68982110) is 3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The canonical SMILES for 3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C1CCCCC1)C(F)(F)F.
What is the InChIKey of 3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The InChIKey is FJIUIPWOTSVDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-7(10(15)16)9(11(12,13)14)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H,15,16).
What are the key properties of 3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid has a molecular weight of 236.23 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4,4,4-trifluoro-2-methylbut-2-enoic acid is sourced from PubChem (CID 68982110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).