4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid

C12H5FN4O2 — CID 168606194

IUPAC4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H5FN4O2/c13-9-2-1-7(12(18)19)3-10(9)17-11(6-16)8(4-14)5-15/h1-3,17H,(H,18,19)
InChIKeyVNTVUSYQGJNWMS-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.76
Rot. Bonds3

About 4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid

4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168606194) has the molecular formula C12H5FN4O2 and a molecular weight of 256.20 g/mol. Its IUPAC name is 4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168606194
Molecular FormulaC12H5FN4O2
Molecular Weight256.20 g/mol
Exact Mass256.04
IUPAC Name4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H5FN4O2/c13-9-2-1-7(12(18)19)3-10(9)17-11(6-16)8(4-14)5-15/h1-3,17H,(H,18,19)
InChIKeyVNTVUSYQGJNWMS-UHFFFAOYSA-N
XLogP1.76
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
CID 168609856
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
3-[(2,5-difluoro-4-methylbenzoyl)amino]-4-fluorobenzoic acid
CID 75472219
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234
3-[(3-bromo-4-methylbenzoyl)amino]-4-fluorobenzoic acid
CID 81457052
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168606194) is 4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid is N#CC(C#N)=C(C#N)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is VNTVUSYQGJNWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5FN4O2/c13-9-2-1-7(12(18)19)3-10(9)17-11(6-16)8(4-14)5-15/h1-3,17H,(H,18,19).
What are the key properties of 4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid?
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 256.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168606194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).