3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid

C10H13F3O2 — CID 70052340

IUPAC3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid
SMILESO=C(O)C=C(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c11-10(12,13)8(6-9(14)15)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,14,15)
InChIKeyLKSJLFXPKYTLHG-UHFFFAOYSA-N
MW222.21 g/mol
LogP3.14
Rot. Bonds2

About 3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid

3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid (PubChem CID 70052340) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid
PubChem CID70052340
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid
SMILESO=C(O)C=C(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c11-10(12,13)8(6-9(14)15)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,14,15)
InChIKeyLKSJLFXPKYTLHG-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 53.14
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-Cyclohexyl-2-butenoic acid
CID 71704
(2E)-3-cyclohexylprop-2-enoic acid
CID 5382614
2-(4-methylcyclohexylidene)acetic Acid
CID 4169398
(2E)-3-cyclohexylbut-2-enoic acid
CID 6537440
2-((1E)-3-(trifluoromethyl)cyclohexylidene)acetic acid
CID 132365152
3-Cyclohexylacrylic acid
CID 287348
2-Methylcyclohexylideneacetic acid
CID 3614611
(E)-3-cyclohexyl-2-fluoroprop-2-enoic acid
CID 99880167
3-Cyclohexyl-2-fluoroprop-2-enoic acid
CID 11423845
2-Methyl-3-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoic acid
CID 53962066
3-(4-Fluorocyclohexyl)-2-methylprop-2-enoic acid
CID 53968093
3-(1,2,2,3,3,4,4,5,5-Nonafluorocyclohexyl)prop-2-enoic acid
CID 54022399

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of 3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid (CID 70052340) is 3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for 3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for 3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid is O=C(O)C=C(C1CCCCC1)C(F)(F)F.
What is the InChIKey of 3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is LKSJLFXPKYTLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c11-10(12,13)8(6-9(14)15)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,14,15).
What are the key properties of 3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid?
3-cyclohexyl-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 222.21 g/mol, XLogP of 3.14, 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-trifluorobut-2-enoic acid is sourced from PubChem (CID 70052340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).