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

C14H11FN2O — CID 81278641

IUPAC4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
SMILESCc1cc(Oc2ccc(N)c(F)c2)ccc1C#N
InChIInChI=1S/C14H11FN2O/c1-9-6-11(3-2-10(9)8-16)18-12-4-5-14(17)13(15)7-12/h2-7H,17H2,1H3
InChIKeyVTYCVVGWRGMMAV-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.38
Rot. Bonds2

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

4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile (PubChem CID 81278641) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
PubChem CID81278641
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
SMILESCc1cc(Oc2ccc(N)c(F)c2)ccc1C#N
InChIInChI=1S/C14H11FN2O/c1-9-6-11(3-2-10(9)8-16)18-12-4-5-14(17)13(15)7-12/h2-7H,17H2,1H3
InChIKeyVTYCVVGWRGMMAV-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-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551
4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile
CID 81332260
4-(3-amino-2-methylphenoxy)-2-methylbenzonitrile
CID 81279070
4-[2-amino-4-(trifluoromethyl)phenoxy]-2-methylbenzonitrile
CID 82000455
4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
CID 103566752
4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile
CID 114041417
2-amino-5-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 115499738
3-amino-4-(4-cyano-3-methylphenoxy)-5-iodobenzonitrile
CID 81278558
4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile
CID 114417482
2-methyl-4-pyrimidin-2-yloxybenzonitrile
CID 70098326
4-(4-amino-3-cyanophenoxy)-2-fluorobenzamide
CID 115499856

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile?
The IUPAC name of 4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile (CID 81278641) is 4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile.
What is the SMILES notation for 4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile?
The canonical SMILES for 4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile is Cc1cc(Oc2ccc(N)c(F)c2)ccc1C#N.
What is the InChIKey of 4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile?
The InChIKey is VTYCVVGWRGMMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c1-9-6-11(3-2-10(9)8-16)18-12-4-5-14(17)13(15)7-12/h2-7H,17H2,1H3.
What are the key properties of 4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile?
4-(4-amino-3-fluorophenoxy)-2-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-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile is sourced from PubChem (CID 81278641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).