(2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate

C16H10F5NO3 — CID 7957966

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H10F5NO3/c1-7(23)22-9-4-2-8(3-5-9)16(24)25-6-10-11(17)13(19)15(21)14(20)12(10)18/h2-5H,6H2,1H3,(H,22,23)
InChIKeyMNTOMKWCBJHLQB-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.70
Rot. Bonds4

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

(2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate (PubChem CID 7957966) has the molecular formula C16H10F5NO3 and a molecular weight of 359.25 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate
PubChem CID7957966
Molecular FormulaC16H10F5NO3
Molecular Weight359.25 g/mol
Exact Mass359.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H10F5NO3/c1-7(23)22-9-4-2-8(3-5-9)16(24)25-6-10-11(17)13(19)15(21)14(20)12(10)18/h2-5H,6H2,1H3,(H,22,23)
InChIKeyMNTOMKWCBJHLQB-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
cyanomethyl 4-acetamidobenzoate
CID 2397740
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
(4-propan-2-ylphenyl)methyl 4-acetamidobenzoate
CID 7957948
(3-methyl-1,2-oxazol-5-yl)methyl 4-acetamidobenzoate
CID 18098473
methyl 3-[(4-acetamidobenzoyl)oxymethyl]furan-2-carboxylate
CID 18122246
2-(2-fluorophenoxy)ethyl 4-acetamidobenzoate
CID 4804285
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
(2-oxo-2-propan-2-yloxyethyl) 4-acetamidobenzoate
CID 27011161
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetamidobenzoate
CID 7949789

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate (CID 7957966) is (2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate?
The InChIKey is MNTOMKWCBJHLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO3/c1-7(23)22-9-4-2-8(3-5-9)16(24)25-6-10-11(17)13(19)15(21)14(20)12(10)18/h2-5H,6H2,1H3,(H,22,23).
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate?
(2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate has a molecular weight of 359.25 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate is sourced from PubChem (CID 7957966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).