1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid

C10H10F6O2 — CID 154416702

IUPAC1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid
SMILESCC(C)C1(F)C(F)(C(=O)O)C=CC(F)(F)C1(F)F
InChIInChI=1S/C10H10F6O2/c1-5(2)9(14)7(11,6(17)18)3-4-8(12,13)10(9,15)16/h3-5H,1-2H3,(H,17,18)
InChIKeyXSTUWRBOVYEFJG-UHFFFAOYSA-N
MW276.18 g/mol
LogP2.98
Rot. Bonds2

About 1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid

1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid (PubChem CID 154416702) has the molecular formula C10H10F6O2 and a molecular weight of 276.18 g/mol. Its IUPAC name is 1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid
PubChem CID154416702
Molecular FormulaC10H10F6O2
Molecular Weight276.18 g/mol
Exact Mass276.06
IUPAC Name1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid
SMILESCC(C)C1(F)C(F)(C(=O)O)C=CC(F)(F)C1(F)F
InChIInChI=1S/C10H10F6O2/c1-5(2)9(14)7(11,6(17)18)3-4-8(12,13)10(9,15)16/h3-5H,1-2H3,(H,17,18)
InChIKeyXSTUWRBOVYEFJG-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid
CID 71429348
3-Ethenyl-2,2-difluorohexanoic acid
CID 14088478
2-Cyclohex-2-en-1-yl-3,3,3-trifluoropropanoic acid
CID 129990014
(1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
CID 134992321
Trihydroxylic acid
CID 129664191
(Z)-2-(2,2-difluoropropyl)pent-3-enoic Acid
CID 10261642
(E)-2-(1,1-difluoropropyl)pent-3-enoic Acid
CID 10329878
2-Cyclohex-2-en-1-yl-2,2-difluoroacetic acid
CID 14088482
6-Ethyl-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 21180539
2-Cyclopent-2-en-1-yl-2,2-difluoroacetic acid
CID 57231712
(E)-2-(2,2-difluoropropyl)pent-3-enoic acid
CID 58725308
6-Ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67069679

Frequently Asked Questions

What is the IUPAC name of 1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid (CID 154416702) is 1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid is CC(C)C1(F)C(F)(C(=O)O)C=CC(F)(F)C1(F)F.
What is the InChIKey of 1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is XSTUWRBOVYEFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O2/c1-5(2)9(14)7(11,6(17)18)3-4-8(12,13)10(9,15)16/h3-5H,1-2H3,(H,17,18).
What are the key properties of 1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid?
1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 276.18 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4,5,5,6-hexafluoro-6-propan-2-ylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 154416702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).