2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile

C18H12Cl2F3N3 — CID 58092074

IUPAC2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
SMILESN#Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N
InChIInChI=1S/C18H12Cl2F3N3/c19-13-4-12(5-14(20)6-13)17(18(21,22)23)7-16(26-9-17)10-1-2-15(25)11(3-10)8-24/h1-6H,7,9,25H2
InChIKeyYJFWHWBPXLMBFF-UHFFFAOYSA-N
MW398.22 g/mol
LogP5.14
Rot. Bonds2

About 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile

2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile (PubChem CID 58092074) has the molecular formula C18H12Cl2F3N3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
PubChem CID58092074
Molecular FormulaC18H12Cl2F3N3
Molecular Weight398.22 g/mol
Exact Mass397.04
IUPAC Name2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
SMILESN#Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N
InChIInChI=1S/C18H12Cl2F3N3/c19-13-4-12(5-14(20)6-13)17(18(21,22)23)7-16(26-9-17)10-1-2-15(25)11(3-10)8-24/h1-6H,7,9,25H2
InChIKeyYJFWHWBPXLMBFF-UHFFFAOYSA-N
XLogP5.14
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.22
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
The IUPAC name of 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile (CID 58092074) is 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile.
What is the SMILES notation for 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
The canonical SMILES for 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile is N#Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1N.
What is the InChIKey of 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
The InChIKey is YJFWHWBPXLMBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3/c19-13-4-12(5-14(20)6-13)17(18(21,22)23)7-16(26-9-17)10-1-2-15(25)11(3-10)8-24/h1-6H,7,9,25H2.
What are the key properties of 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile has a molecular weight of 398.22 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile is sourced from PubChem (CID 58092074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).