(2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate

C15H9F5O2 — CID 12071419

IUPAC(2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1C
InChIInChI=1S/C15H9F5O2/c1-6-3-4-8(5-7(6)2)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h3-5H,1-2H3
InChIKeyNMUKXEYHFBFFQB-UHFFFAOYSA-N
MW316.23 g/mol
LogP4.22
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate

(2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate (PubChem CID 12071419) has the molecular formula C15H9F5O2 and a molecular weight of 316.23 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate
PubChem CID12071419
Molecular FormulaC15H9F5O2
Molecular Weight316.23 g/mol
Exact Mass316.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1C
InChIInChI=1S/C15H9F5O2/c1-6-3-4-8(5-7(6)2)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h3-5H,1-2H3
InChIKeyNMUKXEYHFBFFQB-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenyl benzoate
CID 7169
p-Cresol benzoate
CID 11962
Cresentyl
CID 69193
3-Acetylphenyl benzoate
CID 266111
Benzoic acid biphenyl-4-yl ester
CID 231743
Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
6-Methyl-3-(4-methylphenyl)chromen-2-one
CID 13441539
2,6-Dimethylphenyl benzoate
CID 222433
4'-Trifluoromethoxy-biphenyl-3-carboxylic acid
CID 2760722
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
2-Cresyl benzoate
CID 69231
4-Cyano-3-fluorophenyl 4-Propylbenzoate
CID 590093

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate (CID 12071419) is (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate is Cc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate?
The InChIKey is NMUKXEYHFBFFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5O2/c1-6-3-4-8(5-7(6)2)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h3-5H,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate?
(2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate has a molecular weight of 316.23 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3,4-dimethylbenzoate is sourced from PubChem (CID 12071419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).