4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile

C15H13ClFN3O — CID 107807032

IUPAC4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile
SMILESCCOc1cc(Nc2ccc(C#N)cc2Cl)c(N)cc1F
InChIInChI=1S/C15H13ClFN3O/c1-2-21-15-7-14(12(19)6-11(15)17)20-13-4-3-9(8-18)5-10(13)16/h3-7,20H,2,19H2,1H3
InChIKeyYGBXYCLMDVRGDW-UHFFFAOYSA-N
MW305.74 g/mol
LogP4.08
Rot. Bonds4

About 4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile

4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile (PubChem CID 107807032) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is 4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile
PubChem CID107807032
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC Name4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile
SMILESCCOc1cc(Nc2ccc(C#N)cc2Cl)c(N)cc1F
InChIInChI=1S/C15H13ClFN3O/c1-2-21-15-7-14(12(19)6-11(15)17)20-13-4-3-9(8-18)5-10(13)16/h3-7,20H,2,19H2,1H3
InChIKeyYGBXYCLMDVRGDW-UHFFFAOYSA-N
XLogP4.08
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-5-ethoxyanilino)-3-chlorobenzonitrile
CID 107806999
2-N-(4-bromo-2,3-dichlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 107786999
4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
CID 107806975
2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 103477452
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63593287
4-ethoxy-5-fluoro-2-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 63592330
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
2-amino-5-(2-chloro-4-cyanoanilino)-4-fluorobenzamide
CID 107809746
4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile
CID 107806981
4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine
CID 63591998
2-N-(2,5-dibromophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63594469

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile?
The IUPAC name of 4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile (CID 107807032) is 4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile is CCOc1cc(Nc2ccc(C#N)cc2Cl)c(N)cc1F.
What is the InChIKey of 4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile?
The InChIKey is YGBXYCLMDVRGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O/c1-2-21-15-7-14(12(19)6-11(15)17)20-13-4-3-9(8-18)5-10(13)16/h3-7,20H,2,19H2,1H3.
What are the key properties of 4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile?
4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile has a molecular weight of 305.74 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile is sourced from PubChem (CID 107807032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).