4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid

C16H12F6O4 — CID 87565292

IUPAC4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC=C(c2ccccc2)C(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C16H12F6O4/c17-15(18,19)14(16(20,21)22)8-13(11(23)24,12(25)26)7-6-10(14)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,23,24)(H,25,26)
InChIKeySLEUABHKYXSJNY-UHFFFAOYSA-N
MW382.26 g/mol
LogP4.13
Rot. Bonds3

About 4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid

4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid (PubChem CID 87565292) has the molecular formula C16H12F6O4 and a molecular weight of 382.26 g/mol. Its IUPAC name is 4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid
PubChem CID87565292
Molecular FormulaC16H12F6O4
Molecular Weight382.26 g/mol
Exact Mass382.06
IUPAC Name4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC=C(c2ccccc2)C(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C16H12F6O4/c17-15(18,19)14(16(20,21)22)8-13(11(23)24,12(25)26)7-6-10(14)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,23,24)(H,25,26)
InChIKeySLEUABHKYXSJNY-UHFFFAOYSA-N
XLogP4.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid?
The IUPAC name of 4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid (CID 87565292) is 4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid.
What is the SMILES notation for 4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid?
The canonical SMILES for 4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC=C(c2ccccc2)C(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid?
The InChIKey is SLEUABHKYXSJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O4/c17-15(18,19)14(16(20,21)22)8-13(11(23)24,12(25)26)7-6-10(14)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,23,24)(H,25,26).
What are the key properties of 4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid?
4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid has a molecular weight of 382.26 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5,5-bis(trifluoromethyl)cyclohex-3-ene-1,1-dicarboxylic acid is sourced from PubChem (CID 87565292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).