4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile

C14H11FN2O — CID 114041417

IUPAC4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile
SMILESCc1cccc(Oc2ccc(C#N)c(F)c2)c1N
InChIInChI=1S/C14H11FN2O/c1-9-3-2-4-13(14(9)17)18-11-6-5-10(8-16)12(15)7-11/h2-7H,17H2,1H3
InChIKeyNLMDBBQBHQGGEA-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.38
Rot. Bonds2

About 4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile

4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile (PubChem CID 114041417) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile
PubChem CID114041417
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile
SMILESCc1cccc(Oc2ccc(C#N)c(F)c2)c1N
InChIInChI=1S/C14H11FN2O/c1-9-3-2-4-13(14(9)17)18-11-6-5-10(8-16)12(15)7-11/h2-7H,17H2,1H3
InChIKeyNLMDBBQBHQGGEA-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
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

2-amino-3-(4-cyano-3-fluorophenoxy)benzamide
CID 115547365
methyl 2-amino-3-(4-cyano-3-fluorophenoxy)benzoate
CID 115547363
2-(4-cyano-3-fluorophenoxy)-6-fluorobenzonitrile
CID 78952780
2-(2-amino-3-methylphenoxy)-5-chlorobenzonitrile
CID 62493170
4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
CID 43657243
4-(2-fluoro-3-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 107658030
4-(3-amino-2-methylphenoxy)-2-methylbenzonitrile
CID 81279070
4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
CID 81278641
4-[(2-chloro-5-methyl-4-pyridinyl)oxy]-2-fluorobenzonitrile
CID 83269918
2-amino-3-(3,5-dimethoxyphenoxy)benzonitrile
CID 104717214
2-(3,4-difluorophenoxy)-3-methylbenzonitrile
CID 107107508
2-(2-fluorophenoxy)-6-methylaniline
CID 20513508

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile?
The IUPAC name of 4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile (CID 114041417) is 4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile?
The canonical SMILES for 4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile is Cc1cccc(Oc2ccc(C#N)c(F)c2)c1N.
What is the InChIKey of 4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile?
The InChIKey is NLMDBBQBHQGGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c1-9-3-2-4-13(14(9)17)18-11-6-5-10(8-16)12(15)7-11/h2-7H,17H2,1H3.
What are the key properties of 4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile?
4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile has a molecular weight of 242.25 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile is sourced from PubChem (CID 114041417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).