acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid

C9H11FN2O6S — CID 175589874

IUPACacetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid
SMILESCC(=O)O.N#Cc1ccc(N)c(F)c1.O=S(=O)(O)O
InChIInChI=1S/C7H5FN2.C2H4O2.H2O4S/c8-6-3-5(4-9)1-2-7(6)10;1-2(3)4;1-5(2,3)4/h1-3H,10H2;1H3,(H,3,4);(H2,1,2,3,4)
InChIKeyBFNNMQCMEOJAFC-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.72
Rot. Bonds

About acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid

acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid (PubChem CID 175589874) has the molecular formula C9H11FN2O6S and a molecular weight of 294.26 g/mol. Its IUPAC name is acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid.

Molecular Properties

Compound Nameacetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid
PubChem CID175589874
Molecular FormulaC9H11FN2O6S
Molecular Weight294.26 g/mol
Exact Mass294.03
IUPAC Nameacetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid
SMILESCC(=O)O.N#Cc1ccc(N)c(F)c1.O=S(=O)(O)O
InChIInChI=1S/C7H5FN2.C2H4O2.H2O4S/c8-6-3-5(4-9)1-2-7(6)10;1-2(3)4;1-5(2,3)4/h1-3H,10H2;1H3,(H,3,4);(H2,1,2,3,4)
InChIKeyBFNNMQCMEOJAFC-UHFFFAOYSA-N
XLogP0.72
TPSA161.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-cyano-2-fluorobenzenesulfonic acid
CID 58462884
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
3-amino-4-fluorobenzonitrile;N-(5-cyano-2-fluorophenyl)acetamide
CID 158537950
2-(2-amino-5-cyanophenyl)propanoic acid
CID 130135497
2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81228812
4-cyano-2-fluorobenzoyl fluoride
CID 11469289
4-amino-3-fluorobenzonitrile;5-phenyl-1H-pyrrole-3-thiol
CID 166153645
4-amino-N-(3-cyanophenyl)-3-fluorobenzamide
CID 62678530
5-cyano-2-fluorobenzenesulfonamide
CID 67530919
2-amino-4-(4-cyano-2-fluorophenoxy)benzoic acid
CID 107667496
4-amino-3-methylbenzonitrile
CID 7010316

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid?
The IUPAC name of acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid (CID 175589874) is acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid.
What is the SMILES notation for acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid?
The canonical SMILES for acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid is CC(=O)O.N#Cc1ccc(N)c(F)c1.O=S(=O)(O)O.
What is the InChIKey of acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid?
The InChIKey is BFNNMQCMEOJAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2.C2H4O2.H2O4S/c8-6-3-5(4-9)1-2-7(6)10;1-2(3)4;1-5(2,3)4/h1-3H,10H2;1H3,(H,3,4);(H2,1,2,3,4).
What are the key properties of acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid?
acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid has a molecular weight of 294.26 g/mol, XLogP of 0.72, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid is sourced from PubChem (CID 175589874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).