4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride

C17H10Cl2F6O2 — CID 89357307

IUPAC4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride
SMILESO=C(Cl)C1=CCC(C(c2ccc(C(=O)Cl)cc2)(C(F)(F)F)C(F)(F)F)C=C1
InChIInChI=1S/C17H10Cl2F6O2/c18-13(26)9-1-5-11(6-2-9)15(16(20,21)22,17(23,24)25)12-7-3-10(4-8-12)14(19)27/h1-7,12H,8H2
InChIKeyFEKCGRVPEVACEX-UHFFFAOYSA-N
MW431.16 g/mol
LogP5.70
Rot. Bonds4

About 4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride

4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride (PubChem CID 89357307) has the molecular formula C17H10Cl2F6O2 and a molecular weight of 431.16 g/mol. Its IUPAC name is 4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride.

Molecular Properties

Compound Name4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride
PubChem CID89357307
Molecular FormulaC17H10Cl2F6O2
Molecular Weight431.16 g/mol
Exact Mass430.00
IUPAC Name4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride
SMILESO=C(Cl)C1=CCC(C(c2ccc(C(=O)Cl)cc2)(C(F)(F)F)C(F)(F)F)C=C1
InChIInChI=1S/C17H10Cl2F6O2/c18-13(26)9-1-5-11(6-2-9)15(16(20,21)22,17(23,24)25)12-7-3-10(4-8-12)14(19)27/h1-7,12H,8H2
InChIKeyFEKCGRVPEVACEX-UHFFFAOYSA-N
XLogP5.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.16
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride?
The IUPAC name of 4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride (CID 89357307) is 4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride.
What is the SMILES notation for 4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride?
The canonical SMILES for 4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride is O=C(Cl)C1=CCC(C(c2ccc(C(=O)Cl)cc2)(C(F)(F)F)C(F)(F)F)C=C1.
What is the InChIKey of 4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride?
The InChIKey is FEKCGRVPEVACEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F6O2/c18-13(26)9-1-5-11(6-2-9)15(16(20,21)22,17(23,24)25)12-7-3-10(4-8-12)14(19)27/h1-7,12H,8H2.
What are the key properties of 4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride?
4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride has a molecular weight of 431.16 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride is sourced from PubChem (CID 89357307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).