5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile

C14H12FN3O — CID 80739754

IUPAC5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
SMILESCOc1cc(N)cc(Nc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H12FN3O/c1-19-13-6-10(17)5-12(7-13)18-11-2-3-14(15)9(4-11)8-16/h2-7,18H,17H2,1H3
InChIKeyIXWSZZAZKPGMSG-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.03
Rot. Bonds3

About 5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile

5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile (PubChem CID 80739754) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
PubChem CID80739754
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
SMILESCOc1cc(N)cc(Nc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H12FN3O/c1-19-13-6-10(17)5-12(7-13)18-11-2-3-14(15)9(4-11)8-16/h2-7,18H,17H2,1H3
InChIKeyIXWSZZAZKPGMSG-UHFFFAOYSA-N
XLogP3.03
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile
CID 80739405
3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine
CID 80722910
5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
CID 112647670
5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile
CID 55057774
2-(3-amino-5-methoxyanilino)benzonitrile
CID 80721669
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337
5-methoxy-3-N-(3-methoxyphenyl)benzene-1,3-diamine
CID 80722123
5-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-fluorobenzonitrile
CID 80826966
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
CID 107275779
5-anilino-2-fluorobenzonitrile
CID 166901089
5-(2-amino-4-fluoroanilino)-2-fluorobenzonitrile
CID 62318209

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile (CID 80739754) is 5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile is COc1cc(N)cc(Nc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile?
The InChIKey is IXWSZZAZKPGMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-19-13-6-10(17)5-12(7-13)18-11-2-3-14(15)9(4-11)8-16/h2-7,18H,17H2,1H3.
What are the key properties of 5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile?
5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile has a molecular weight of 257.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile is sourced from PubChem (CID 80739754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).