4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile

C14H11FN2 — CID 168654710

IUPAC4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(C#N)c(F)cc1N
InChIInChI=1S/C14H11FN2/c1-9-4-2-3-5-11(9)12-6-10(8-16)13(15)7-14(12)17/h2-7H,17H2,1H3
InChIKeyLLNDDPMWVQKCQR-UHFFFAOYSA-N
MW226.25 g/mol
LogP3.26
Rot. Bonds1

About 4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile

4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile (PubChem CID 168654710) has the molecular formula C14H11FN2 and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile
PubChem CID168654710
Molecular FormulaC14H11FN2
Molecular Weight226.25 g/mol
Exact Mass226.09
IUPAC Name4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile
SMILESCc1ccccc1-c1cc(C#N)c(F)cc1N
InChIInChI=1S/C14H11FN2/c1-9-4-2-3-5-11(9)12-6-10(8-16)13(15)7-14(12)17/h2-7H,17H2,1H3
InChIKeyLLNDDPMWVQKCQR-UHFFFAOYSA-N
XLogP3.26
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile
CID 168654712
4-amino-2-(2-methylphenyl)benzonitrile
CID 70133478
4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile
CID 168654720
2-amino-6-(2-methylphenyl)benzonitrile
CID 175804845
2-chloro-4-fluoro-5-(2-methylphenyl)aniline
CID 171921703
4,5-difluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62865373
2-fluoro-5-(2-methylphenyl)aniline
CID 82076476
6-(2-methylphenyl)benzene-1,2,4-tricarbonitrile
CID 126492572
2-amino-4-(2-fluorophenyl)benzonitrile
CID 46314173
3-fluoronaphthalene-2-carbonitrile
CID 53485645
2-(4-amino-3,5-difluorophenyl)benzonitrile
CID 146569239
methanamine;2-methylbenzonitrile
CID 144641248

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile?
The IUPAC name of 4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile (CID 168654710) is 4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile.
What is the SMILES notation for 4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile?
The canonical SMILES for 4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile is Cc1ccccc1-c1cc(C#N)c(F)cc1N.
What is the InChIKey of 4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile?
The InChIKey is LLNDDPMWVQKCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2/c1-9-4-2-3-5-11(9)12-6-10(8-16)13(15)7-14(12)17/h2-7H,17H2,1H3.
What are the key properties of 4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile?
4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile has a molecular weight of 226.25 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile is sourced from PubChem (CID 168654710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).