(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate

C14H12ClF5O3 — CID 91727704

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H12ClF5O3/c1-3-14(4-2,12(15)21)13(22)23-5-6-7(16)9(18)11(20)10(19)8(6)17/h3-5H2,1-2H3
InChIKeyHYUVVJFEDWDPOO-UHFFFAOYSA-N
MW358.69 g/mol
LogP4.00
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate

(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate (PubChem CID 91727704) has the molecular formula C14H12ClF5O3 and a molecular weight of 358.69 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
PubChem CID91727704
Molecular FormulaC14H12ClF5O3
Molecular Weight358.69 g/mol
Exact Mass358.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H12ClF5O3/c1-3-14(4-2,12(15)21)13(22)23-5-6-7(16)9(18)11(20)10(19)8(6)17/h3-5H2,1-2H3
InChIKeyHYUVVJFEDWDPOO-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate (CID 91727704) is (2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate is CCC(CC)(C(=O)Cl)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
The InChIKey is HYUVVJFEDWDPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF5O3/c1-3-14(4-2,12(15)21)13(22)23-5-6-7(16)9(18)11(20)10(19)8(6)17/h3-5H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate has a molecular weight of 358.69 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate is sourced from PubChem (CID 91727704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).