[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate

C18H17F3O2 — CID 58953490

IUPAC[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C)c(C(F)F)c2F)cc1
InChIInChI=1S/C18H17F3O2/c1-3-4-12-6-8-13(9-7-12)18(22)23-14-10-5-11(2)15(16(14)19)17(20)21/h5-10,17H,3-4H2,1-2H3
InChIKeyLEAFLHDHAGFAGQ-UHFFFAOYSA-N
MW322.33 g/mol
LogP5.24
Rot. Bonds5

About [3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate

[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate (PubChem CID 58953490) has the molecular formula C18H17F3O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is [3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate
PubChem CID58953490
Molecular FormulaC18H17F3O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(C)c(C(F)F)c2F)cc1
InChIInChI=1S/C18H17F3O2/c1-3-4-12-6-8-13(9-7-12)18(22)23-14-10-5-11(2)15(16(14)19)17(20)21/h5-10,17H,3-4H2,1-2H3
InChIKeyLEAFLHDHAGFAGQ-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.33
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
1-[3-(difluoromethyl)-2-fluoro-4-methylphenyl]-2-(4-propylphenyl)ethanone
CID 58953388
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(2-fluoro-4-propylphenyl) 4-(5-propyl-2-pyridinyl)benzoate
CID 54381935
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(2,3-difluoro-4-methylphenyl) 4-(2,3-difluoro-4-methylphenyl)benzoate
CID 20621895
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854655
[1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate
CID 159337682

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate?
The IUPAC name of [3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate (CID 58953490) is [3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate.
What is the SMILES notation for [3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate?
The canonical SMILES for [3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(C)c(C(F)F)c2F)cc1.
What is the InChIKey of [3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate?
The InChIKey is LEAFLHDHAGFAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2/c1-3-4-12-6-8-13(9-7-12)18(22)23-14-10-5-11(2)15(16(14)19)17(20)21/h5-10,17H,3-4H2,1-2H3.
What are the key properties of [3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate?
[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate has a molecular weight of 322.33 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate is sourced from PubChem (CID 58953490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).