4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid

C11H7F2N3O2 — CID 63076329

IUPAC4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid
SMILESN#CCN(CC#N)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C11H7F2N3O2/c12-8-5-7(11(17)18)6-9(13)10(8)16(3-1-14)4-2-15/h5-6H,3-4H2,(H,17,18)
InChIKeyIMXFCIYIFURQCU-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.52
Rot. Bonds4

About 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid

4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid (PubChem CID 63076329) has the molecular formula C11H7F2N3O2 and a molecular weight of 251.19 g/mol. Its IUPAC name is 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid
PubChem CID63076329
Molecular FormulaC11H7F2N3O2
Molecular Weight251.19 g/mol
Exact Mass251.05
IUPAC Name4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid
SMILESN#CCN(CC#N)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C11H7F2N3O2/c12-8-5-7(11(17)18)6-9(13)10(8)16(3-1-14)4-2-15/h5-6H,3-4H2,(H,17,18)
InChIKeyIMXFCIYIFURQCU-UHFFFAOYSA-N
XLogP1.52
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid 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

4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3,5-difluorobenzoic acid
CID 107480412
2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43166592
3-cyano-4,5-difluorobenzoic acid
CID 105440371
2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
CID 43312964
3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
CID 82318455
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid
CID 105415374
3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105111550
3,5-difluoro-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid
CID 79887618
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
CID 68845403
4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid
CID 63077037

Frequently Asked Questions

What is the IUPAC name of 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid (CID 63076329) is 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid is N#CCN(CC#N)c1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid?
The InChIKey is IMXFCIYIFURQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O2/c12-8-5-7(11(17)18)6-9(13)10(8)16(3-1-14)4-2-15/h5-6H,3-4H2,(H,17,18).
What are the key properties of 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid?
4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid has a molecular weight of 251.19 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 63076329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).