(Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile

C10H12FN5 — CID 126595036

IUPAC(Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile
SMILESN#CC/C(N)=C(\N)N(N)c1ccccc1F
InChIInChI=1S/C10H12FN5/c11-7-3-1-2-4-9(7)16(15)10(14)8(13)5-6-12/h1-4H,5,13-15H2/b10-8-
InChIKeyHBXWTDXSCGXYHV-NTMALXAHSA-N
MW221.24 g/mol
LogP0.51
Rot. Bonds3

About (Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile

(Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile (PubChem CID 126595036) has the molecular formula C10H12FN5 and a molecular weight of 221.24 g/mol. Its IUPAC name is (Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile.

Molecular Properties

Compound Name(Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile
PubChem CID126595036
Molecular FormulaC10H12FN5
Molecular Weight221.24 g/mol
Exact Mass221.11
IUPAC Name(Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile
SMILESN#CC/C(N)=C(\N)N(N)c1ccccc1F
InChIInChI=1S/C10H12FN5/c11-7-3-1-2-4-9(7)16(15)10(14)8(13)5-6-12/h1-4H,5,13-15H2/b10-8-
InChIKeyHBXWTDXSCGXYHV-NTMALXAHSA-N
XLogP0.51
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile?
The IUPAC name of (Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile (CID 126595036) is (Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile.
What is the SMILES notation for (Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile?
The canonical SMILES for (Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile is N#CC/C(N)=C(\N)N(N)c1ccccc1F.
What is the InChIKey of (Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile?
The InChIKey is HBXWTDXSCGXYHV-NTMALXAHSA-N. The full InChI is InChI=1S/C10H12FN5/c11-7-3-1-2-4-9(7)16(15)10(14)8(13)5-6-12/h1-4H,5,13-15H2/b10-8-.
What are the key properties of (Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile?
(Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile has a molecular weight of 221.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-diamino-4-(N-amino-2-fluoroanilino)but-3-enenitrile is sourced from PubChem (CID 126595036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).