methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate

C17H10F5NO4 — CID 66717867

IUPACmethyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
SMILESCOC(=O)c1cc(F)c(C#N)cc1F.COC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C9H5F2NO2.C8H5F3O2/c1-14-9(13)6-3-7(10)5(4-12)2-8(6)11;1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,1H3;2-3H,1H3
InChIKeyLNPMYFIBMSAFPB-UHFFFAOYSA-N
MW387.26 g/mol
LogP3.51
Rot. Bonds2

About methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate

methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate (PubChem CID 66717867) has the molecular formula C17H10F5NO4 and a molecular weight of 387.26 g/mol. Its IUPAC name is methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
PubChem CID66717867
Molecular FormulaC17H10F5NO4
Molecular Weight387.26 g/mol
Exact Mass387.05
IUPAC Namemethyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
SMILESCOC(=O)c1cc(F)c(C#N)cc1F.COC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C9H5F2NO2.C8H5F3O2/c1-14-9(13)6-3-7(10)5(4-12)2-8(6)11;1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,1H3;2-3H,1H3
InChIKeyLNPMYFIBMSAFPB-UHFFFAOYSA-N
XLogP3.51
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate 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

methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
4-cyano-5-fluoro-2-methoxybenzoic acid
CID 131092344
methyl 3-cyano-5-fluoro-2-hydroxybenzoate
CID 130951356
methyl 3-cyano-5-fluoro-2-methoxybenzoate
CID 134647232
2-(5-cyano-2,4-difluorophenyl)-2-oxoacetic acid
CID 117300905
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 2,5-difluoro-4-nitrosobenzoate
CID 145120849

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate?
The IUPAC name of methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate (CID 66717867) is methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate.
What is the SMILES notation for methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate?
The canonical SMILES for methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate is COC(=O)c1cc(F)c(C#N)cc1F.COC(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate?
The InChIKey is LNPMYFIBMSAFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO2.C8H5F3O2/c1-14-9(13)6-3-7(10)5(4-12)2-8(6)11;1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,1H3;2-3H,1H3.
What are the key properties of methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate?
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate has a molecular weight of 387.26 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate is sourced from PubChem (CID 66717867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).