2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid

C11H8FN3O2 — CID 43312964

IUPAC2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
SMILESN#CCN(CC#N)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H8FN3O2/c12-8-1-2-10(9(7-8)11(16)17)15(5-3-13)6-4-14/h1-2,7H,5-6H2,(H,16,17)
InChIKeyUOOKZZGLJLDWNN-UHFFFAOYSA-N
MW233.20 g/mol
LogP1.38
Rot. Bonds4

About 2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid

2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid (PubChem CID 43312964) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
PubChem CID43312964
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
SMILESN#CCN(CC#N)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H8FN3O2/c12-8-1-2-10(9(7-8)11(16)17)15(5-3-13)6-4-14/h1-2,7H,5-6H2,(H,16,17)
InChIKeyUOOKZZGLJLDWNN-UHFFFAOYSA-N
XLogP1.38
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313046
2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile
CID 78939218
2-[ethyl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 61446574
N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
CID 113281596
N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 62611797
2-[ethyl(ethylsulfonyl)amino]-5-fluorobenzoic acid
CID 165485905
5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid
CID 63536667
N-(cyanomethyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 146102759
2-(2-carbamoyl-4-fluoro-N-prop-2-ynylanilino)acetic acid
CID 79273239
4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid
CID 63076329
2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid
CID 54989181
5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 55010527

Frequently Asked Questions

What is the IUPAC name of 2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid (CID 43312964) is 2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid is N#CCN(CC#N)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid?
The InChIKey is UOOKZZGLJLDWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-8-1-2-10(9(7-8)11(16)17)15(5-3-13)6-4-14/h1-2,7H,5-6H2,(H,16,17).
What are the key properties of 2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid?
2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid has a molecular weight of 233.20 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid is sourced from PubChem (CID 43312964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).