4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile

C14H11FN2O — CID 62368179

IUPAC4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Oc1ccc(F)cc1N
InChIInChI=1S/C14H11FN2O/c1-9-6-10(8-16)2-4-13(9)18-14-5-3-11(15)7-12(14)17/h2-7H,17H2,1H3
InChIKeyNKMWAHWRXYKXRB-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.38
Rot. Bonds2

About 4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile

4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile (PubChem CID 62368179) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
PubChem CID62368179
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Oc1ccc(F)cc1N
InChIInChI=1S/C14H11FN2O/c1-9-6-10(8-16)2-4-13(9)18-14-5-3-11(15)7-12(14)17/h2-7H,17H2,1H3
InChIKeyNKMWAHWRXYKXRB-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

4-(2-amino-4-methylphenoxy)-3-methylbenzonitrile
CID 61313612
4-(2-fluorophenoxy)-3-methylbenzonitrile
CID 54934331
3-(4-fluoro-2-methylphenoxy)-4-formylbenzonitrile
CID 126636524
3-amino-4-(2,3,5-trimethylphenoxy)benzonitrile
CID 43518303
4-(2-iodophenoxy)-3-methylbenzonitrile
CID 55219826
4-(2-chlorophenoxy)-3-methylbenzonitrile
CID 54934374
4-amino-3-(2-chloro-4-fluorophenoxy)benzonitrile
CID 104712633
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107655617
4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
CID 43657243
2-(4-fluoro-2-methylphenoxy)-4,5-dimethoxyaniline
CID 83008312
3-amino-4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 43518305

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile?
The IUPAC name of 4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile (CID 62368179) is 4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile.
What is the SMILES notation for 4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile?
The canonical SMILES for 4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile is Cc1cc(C#N)ccc1Oc1ccc(F)cc1N.
What is the InChIKey of 4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile?
The InChIKey is NKMWAHWRXYKXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c1-9-6-10(8-16)2-4-13(9)18-14-5-3-11(15)7-12(14)17/h2-7H,17H2,1H3.
What are the key properties of 4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile?
4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile 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-4-fluorophenoxy)-3-methylbenzonitrile is sourced from PubChem (CID 62368179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).