2-(4-amino-2-methylanilino)-5-fluorobenzonitrile

C14H12FN3 — CID 82014840

IUPAC2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
SMILESCc1cc(N)ccc1Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H12FN3/c1-9-6-12(17)3-5-13(9)18-14-4-2-11(15)7-10(14)8-16/h2-7,18H,17H2,1H3
InChIKeyIIHALXYOKLFLTL-UHFFFAOYSA-N
MW241.27 g/mol
LogP3.33
Rot. Bonds2

About 2-(4-amino-2-methylanilino)-5-fluorobenzonitrile

2-(4-amino-2-methylanilino)-5-fluorobenzonitrile (PubChem CID 82014840) has the molecular formula C14H12FN3 and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-(4-amino-2-methylanilino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
PubChem CID82014840
Molecular FormulaC14H12FN3
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
SMILESCc1cc(N)ccc1Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H12FN3/c1-9-6-12(17)3-5-13(9)18-14-4-2-11(15)7-10(14)8-16/h2-7,18H,17H2,1H3
InChIKeyIIHALXYOKLFLTL-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

1-N-(4-fluoro-2-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43165593
2-(4-aminoanilino)-5-fluorobenzonitrile
CID 63672563
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
CID 82013407
2-(2-amino-4-methylanilino)-5-fluorobenzonitrile
CID 82013404
4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
CID 82015745
2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
CID 64914595
5-amino-2-(2,6-difluoro-3-methylanilino)benzonitrile
CID 82815807
2-(2-chloro-4-fluoroanilino)-5-methylbenzonitrile
CID 107927006
5-fluoro-2-(3-fluoro-2-methylanilino)benzonitrile
CID 63667348
2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile
CID 65468036
5-fluoro-2-(4-fluoro-2-iodoanilino)benzonitrile
CID 79766541

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylanilino)-5-fluorobenzonitrile?
The IUPAC name of 2-(4-amino-2-methylanilino)-5-fluorobenzonitrile (CID 82014840) is 2-(4-amino-2-methylanilino)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(4-amino-2-methylanilino)-5-fluorobenzonitrile?
The canonical SMILES for 2-(4-amino-2-methylanilino)-5-fluorobenzonitrile is Cc1cc(N)ccc1Nc1ccc(F)cc1C#N.
What is the InChIKey of 2-(4-amino-2-methylanilino)-5-fluorobenzonitrile?
The InChIKey is IIHALXYOKLFLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3/c1-9-6-12(17)3-5-13(9)18-14-4-2-11(15)7-10(14)8-16/h2-7,18H,17H2,1H3.
What are the key properties of 2-(4-amino-2-methylanilino)-5-fluorobenzonitrile?
2-(4-amino-2-methylanilino)-5-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 2-(4-amino-2-methylanilino)-5-fluorobenzonitrile is sourced from PubChem (CID 82014840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).