(5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate

C15H13Cl3F4O2 — CID 88764337

IUPAC(5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCC2=CC(F)=C(F)C(F)(Cl)C2F)C1/C(Cl)=C/Cl
InChIInChI=1S/C15H13Cl3F4O2/c1-14(2)9(7(17)4-16)10(14)13(23)24-5-6-3-8(19)12(21)15(18,22)11(6)20/h3-4,9-11H,5H2,1-2H3/b7-4-
InChIKeyMTZDSEYUQAWWGR-DAXSKMNVSA-N
MW407.62 g/mol
LogP5.45
Rot. Bonds4

About (5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate

(5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88764337) has the molecular formula C15H13Cl3F4O2 and a molecular weight of 407.62 g/mol. Its IUPAC name is (5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88764337
Molecular FormulaC15H13Cl3F4O2
Molecular Weight407.62 g/mol
Exact Mass405.99
IUPAC Name(5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCC2=CC(F)=C(F)C(F)(Cl)C2F)C1/C(Cl)=C/Cl
InChIInChI=1S/C15H13Cl3F4O2/c1-14(2)9(7(17)4-16)10(14)13(23)24-5-6-3-8(19)12(21)15(18,22)11(6)20/h3-4,9-11H,5H2,1-2H3/b7-4-
InChIKeyMTZDSEYUQAWWGR-DAXSKMNVSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 88764337) is (5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OCC2=CC(F)=C(F)C(F)(Cl)C2F)C1/C(Cl)=C/Cl.
What is the InChIKey of (5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MTZDSEYUQAWWGR-DAXSKMNVSA-N. The full InChI is InChI=1S/C15H13Cl3F4O2/c1-14(2)9(7(17)4-16)10(14)13(23)24-5-6-3-8(19)12(21)15(18,22)11(6)20/h3-4,9-11H,5H2,1-2H3/b7-4-.
What are the key properties of (5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
(5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 407.62 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3,4,5,6-tetrafluorocyclohexa-1,3-dien-1-yl)methyl 3-[(Z)-1,2-dichloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88764337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).