4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile

C14H11FN2O — CID 168654720

IUPAC4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)c(F)cc2N)c1
InChIInChI=1S/C14H11FN2O/c1-18-11-4-2-3-9(5-11)12-6-10(8-16)13(15)7-14(12)17/h2-7H,17H2,1H3
InChIKeyKZKNDSMTORUJNE-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.96
Rot. Bonds2

About 4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile

4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile (PubChem CID 168654720) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile
PubChem CID168654720
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)c(F)cc2N)c1
InChIInChI=1S/C14H11FN2O/c1-18-11-4-2-3-9(5-11)12-6-10(8-16)13(15)7-14(12)17/h2-7H,17H2,1H3
InChIKeyKZKNDSMTORUJNE-UHFFFAOYSA-N
XLogP2.96
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(3-methoxyphenyl)-5-methylbenzonitrile
CID 172914645
5-amino-2-(3-methoxyphenyl)benzonitrile
CID 171663277
2-fluoro-4-(3-methoxyphenyl)-5-methylaniline
CID 68764353
4-amino-3-fluorobenzonitrile;4-(3-methoxyphenyl)-1H-pyrrole-3-thiol
CID 166153421
4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile
CID 168654710
2-(3-methoxyphenyl)-3-methylbenzonitrile
CID 172915337
3-fluoro-4-(3-methoxyphenyl)-2-methylaniline
CID 171906263
4-(3-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 82114912
2,3-difluoro-5-(3-methoxyphenyl)aniline
CID 165495342
3,5-difluoro-4-(3-methoxyphenyl)aniline
CID 175669991
4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile
CID 168654712
4-methoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 156613139

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile?
The IUPAC name of 4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile (CID 168654720) is 4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile is COc1cccc(-c2cc(C#N)c(F)cc2N)c1.
What is the InChIKey of 4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile?
The InChIKey is KZKNDSMTORUJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c1-18-11-4-2-3-9(5-11)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-(3-methoxyphenyl)benzonitrile?
4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile has a molecular weight of 242.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile is sourced from PubChem (CID 168654720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).