5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile

C16H16FN3O — CID 80739405

IUPAC5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile
SMILESCC(C)Oc1cc(N)cc(Nc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H16FN3O/c1-10(2)21-15-7-12(19)6-14(8-15)20-13-3-4-16(17)11(5-13)9-18/h3-8,10,20H,19H2,1-2H3
InChIKeyFKSLVGRDBZUCHJ-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.81
Rot. Bonds4

About 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile

5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile (PubChem CID 80739405) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile
PubChem CID80739405
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile
SMILESCC(C)Oc1cc(N)cc(Nc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C16H16FN3O/c1-10(2)21-15-7-12(19)6-14(8-15)20-13-3-4-16(17)11(5-13)9-18/h3-8,10,20H,19H2,1-2H3
InChIKeyFKSLVGRDBZUCHJ-UHFFFAOYSA-N
XLogP3.81
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-amino-5-methoxyanilino)-2-fluorobenzonitrile
CID 80739754
3-N-(3,4-difluorophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723054
5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
CID 112647670
5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile
CID 55057774
3-N-(3,5-dichlorophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723309
3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80722114
3-N-(3,5-dimethylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721970
3-N-(2-fluoro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721679
5-methoxy-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-diamine
CID 80723073
3-N-(1-benzothiophen-5-yl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80740277
3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine
CID 80722910
5-anilino-2-fluorobenzonitrile
CID 166901089

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile (CID 80739405) is 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile is CC(C)Oc1cc(N)cc(Nc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile?
The InChIKey is FKSLVGRDBZUCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c1-10(2)21-15-7-12(19)6-14(8-15)20-13-3-4-16(17)11(5-13)9-18/h3-8,10,20H,19H2,1-2H3.
What are the key properties of 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile?
5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile has a molecular weight of 285.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-5-propan-2-yloxyanilino)-2-fluorobenzonitrile is sourced from PubChem (CID 80739405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).