4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile

C16H14F2N2O — CID 65455245

IUPAC4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc(N)cc1C(F)F
InChIInChI=1S/C16H14F2N2O/c1-9-5-11(8-19)6-10(2)15(9)21-14-4-3-12(20)7-13(14)16(17)18/h3-7,16H,20H2,1-2H3
InChIKeyGUXIJSGCMUWKOE-UHFFFAOYSA-N
MW288.30 g/mol
LogP4.49
Rot. Bonds3

About 4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile

4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile (PubChem CID 65455245) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
PubChem CID65455245
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc(N)cc1C(F)F
InChIInChI=1S/C16H14F2N2O/c1-9-5-11(8-19)6-10(2)15(9)21-14-4-3-12(20)7-13(14)16(17)18/h3-7,16H,20H2,1-2H3
InChIKeyGUXIJSGCMUWKOE-UHFFFAOYSA-N
XLogP4.49
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 54.49
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-2-iodophenoxy)-3,5-dimethylbenzonitrile
CID 66095649
3-(difluoromethyl)-4-(2,5-dimethylphenoxy)aniline
CID 63735666
4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile
CID 115995713
4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile
CID 65470191
3-(difluoromethyl)-4-(4-ethoxyphenoxy)aniline
CID 63736549
4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
CID 107928220
3-[4-amino-2-(difluoromethyl)anilino]-4-methylbenzonitrile
CID 63734977
3-amino-4-(difluoromethoxy)-5-methylbenzonitrile
CID 171013068
3-(difluoromethyl)-4-(2-methylsulfanylphenoxy)aniline
CID 63735003
4-amino-3-(4-cyano-2,6-dimethylphenoxy)benzamide
CID 65455237
4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile
CID 114844943
4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile
CID 105405600

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile (CID 65455245) is 4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccc(N)cc1C(F)F.
What is the InChIKey of 4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile?
The InChIKey is GUXIJSGCMUWKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-9-5-11(8-19)6-10(2)15(9)21-14-4-3-12(20)7-13(14)16(17)18/h3-7,16H,20H2,1-2H3.
What are the key properties of 4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile?
4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile has a molecular weight of 288.30 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(difluoromethyl)phenoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65455245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).