2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile

C13H17FN4 — CID 143464547

IUPAC2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile
SMILESCC(C)(C)/C(N)=C/N(N)c1cc(F)ccc1C#N
InChIInChI=1S/C13H17FN4/c1-13(2,3)12(16)8-18(17)11-6-10(14)5-4-9(11)7-15/h4-6,8H,16-17H2,1-3H3/b12-8-
InChIKeyIUSQEKSGQIMWMB-WQLSENKSSA-N
MW248.31 g/mol
LogP2.22
Rot. Bonds2

About 2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile

2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile (PubChem CID 143464547) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile
PubChem CID143464547
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile
SMILESCC(C)(C)/C(N)=C/N(N)c1cc(F)ccc1C#N
InChIInChI=1S/C13H17FN4/c1-13(2,3)12(16)8-18(17)11-6-10(14)5-4-9(11)7-15/h4-6,8H,16-17H2,1-3H3/b12-8-
InChIKeyIUSQEKSGQIMWMB-WQLSENKSSA-N
XLogP2.22
TPSA79.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate
CID 19360270
4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
2-ethenyl-4-fluorobenzonitrile
CID 59556337
CID 176950583
CID 176950583
1-(3-chloro-2-methylphenyl)-1-(2-cyano-5-fluoro-N-methylanilino)urea
CID 22302169
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile
CID 79661502
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile
CID 79679477
4-fluoro-2-sulfanylbenzonitrile
CID 86722289
2-amino-5-fluorobenzonitrile
CID 2737704

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile?
The IUPAC name of 2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile (CID 143464547) is 2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile?
The canonical SMILES for 2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile is CC(C)(C)/C(N)=C/N(N)c1cc(F)ccc1C#N.
What is the InChIKey of 2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile?
The InChIKey is IUSQEKSGQIMWMB-WQLSENKSSA-N. The full InChI is InChI=1S/C13H17FN4/c1-13(2,3)12(16)8-18(17)11-6-10(14)5-4-9(11)7-15/h4-6,8H,16-17H2,1-3H3/b12-8-.
What are the key properties of 2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile?
2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile has a molecular weight of 248.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-3,3-dimethylbut-1-enyl]amino]-4-fluorobenzonitrile is sourced from PubChem (CID 143464547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).