2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile

C17H17FN2O — CID 57733934

IUPAC2-[(3-fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile
SMILESCC(C)NC1=CC(=C(C=C1)OCC2=CC(=CC=C2)F)C#N
InChIInChI=1S/C17H17FN2O/c1-12(2)20-16-6-7-17(14(9-16)10-19)21-11-13-4-3-5-15(18)8-13/h3-9,12,20H,11H2,1-2H3
InChIKeySBMDDAVZPWEQGC-UHFFFAOYSA-N
MW284.33 g/mol
LogP4.00
Rot. Bonds5

About 2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile

2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile (PubChem CID 57733934) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile
PubChem CID57733934
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-[(3-fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile
SMILESCC(C)NC1=CC(=C(C=C1)OCC2=CC(=CC=C2)F)C#N
InChIInChI=1S/C17H17FN2O/c1-12(2)20-16-6-7-17(14(9-16)10-19)21-11-13-4-3-5-15(18)8-13/h3-9,12,20H,11H2,1-2H3
InChIKeySBMDDAVZPWEQGC-UHFFFAOYSA-N
XLogP4.00
TPSA45.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity365

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile?
The IUPAC name of 2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile (CID 57733934) is 2-[(3-fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile?
The canonical SMILES for 2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile is CC(C)NC1=CC(=C(C=C1)OCC2=CC(=CC=C2)F)C#N.
What is the InChIKey of 2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile?
The InChIKey is SBMDDAVZPWEQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12(2)20-16-6-7-17(14(9-16)10-19)21-11-13-4-3-5-15(18)8-13/h3-9,12,20H,11H2,1-2H3.
What are the key properties of 2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile?
2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile is sourced from PubChem (CID 57733934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).