3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid

C10H11F5O2 — CID 67900505

IUPAC3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid
SMILESO=C(O)C(=C(F)C1(F)CCCCC1)C(F)(F)F
InChIInChI=1S/C10H11F5O2/c11-7(6(8(16)17)10(13,14)15)9(12)4-2-1-3-5-9/h1-5H2,(H,16,17)
InChIKeyVJVREZKAKLZRNK-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.53
Rot. Bonds2

About 3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid

3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid (PubChem CID 67900505) has the molecular formula C10H11F5O2 and a molecular weight of 258.19 g/mol. Its IUPAC name is 3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid
PubChem CID67900505
Molecular FormulaC10H11F5O2
Molecular Weight258.19 g/mol
Exact Mass258.07
IUPAC Name3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid
SMILESO=C(O)C(=C(F)C1(F)CCCCC1)C(F)(F)F
InChIInChI=1S/C10H11F5O2/c11-7(6(8(16)17)10(13,14)15)9(12)4-2-1-3-5-9/h1-5H2,(H,16,17)
InChIKeyVJVREZKAKLZRNK-UHFFFAOYSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
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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Related Compounds

2-((1E)-3-(trifluoromethyl)cyclohexylidene)acetic acid
CID 132365152
3-Fluoro-2-(trifluoromethyl)-3-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoic acid
CID 53888512
2-Methyl-3-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoic acid
CID 53962066
3-(1,2,2,3,3,4,4,5,5-Nonafluorocyclohexyl)prop-2-enoic acid
CID 54022399
2-Methyl-3-(1,2,2,3,3-pentafluorocyclohexyl)prop-2-enoic acid
CID 54400229
5,6,7,8,8,8-Hexafluoro-2-methyl-5,7-bis(trifluoromethyl)oct-2-enoic acid
CID 57169672
2-[4-(Trifluoromethyl)cyclohexylidene]acetic acid
CID 64755872
3-Cyclohexyl-2-(fluoromethyl)prop-2-enoic acid
CID 66726038
3-Cyclohexyl-3-fluoro-2-methylprop-2-enoic acid
CID 66726039
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-(Cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid
CID 68986516

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid?
The IUPAC name of 3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid (CID 67900505) is 3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid.
What is the SMILES notation for 3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid?
The canonical SMILES for 3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid is O=C(O)C(=C(F)C1(F)CCCCC1)C(F)(F)F.
What is the InChIKey of 3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid?
The InChIKey is VJVREZKAKLZRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O2/c11-7(6(8(16)17)10(13,14)15)9(12)4-2-1-3-5-9/h1-5H2,(H,16,17).
What are the key properties of 3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid?
3-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid has a molecular weight of 258.19 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-fluoro-3-(1-fluorocyclohexyl)-2-(trifluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 67900505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).