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

C14H12FN3 — CID 112647670

IUPAC5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
SMILESCc1cc(N)cc(Nc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H12FN3/c1-9-4-11(17)7-13(5-9)18-12-2-3-14(15)10(6-12)8-16/h2-7,18H,17H2,1H3
InChIKeyZBFDRCMJCGXZLO-UHFFFAOYSA-N
MW241.27 g/mol
LogP3.33
Rot. Bonds2

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

5-(3-amino-5-methylanilino)-2-fluorobenzonitrile (PubChem CID 112647670) has the molecular formula C14H12FN3 and a molecular weight of 241.27 g/mol. Its IUPAC name is 5-(3-amino-5-methylanilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
PubChem CID112647670
Molecular FormulaC14H12FN3
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
SMILESCc1cc(N)cc(Nc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C14H12FN3/c1-9-4-11(17)7-13(5-9)18-12-2-3-14(15)10(6-12)8-16/h2-7,18H,17H2,1H3
InChIKeyZBFDRCMJCGXZLO-UHFFFAOYSA-N
XLogP3.33
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile
CID 55057774
5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
CID 80739754
4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 115980818
5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile
CID 80739405
3-(3-amino-5-methylanilino)benzonitrile
CID 112647049
5-anilino-2-fluorobenzonitrile
CID 166901089
5-(2-amino-4-fluoro-5-methylanilino)-2-fluorobenzonitrile
CID 103590292
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
2-(3-amino-5-methylanilino)-4-bromobenzonitrile
CID 107797158
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
CID 112647051

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-5-methylanilino)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-amino-5-methylanilino)-2-fluorobenzonitrile (CID 112647670) is 5-(3-amino-5-methylanilino)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-amino-5-methylanilino)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-amino-5-methylanilino)-2-fluorobenzonitrile is Cc1cc(N)cc(Nc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-(3-amino-5-methylanilino)-2-fluorobenzonitrile?
The InChIKey is ZBFDRCMJCGXZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3/c1-9-4-11(17)7-13(5-9)18-12-2-3-14(15)10(6-12)8-16/h2-7,18H,17H2,1H3.
What are the key properties of 5-(3-amino-5-methylanilino)-2-fluorobenzonitrile?
5-(3-amino-5-methylanilino)-2-fluorobenzonitrile has a molecular weight of 241.27 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-5-methylanilino)-2-fluorobenzonitrile is sourced from PubChem (CID 112647670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).