N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline

C19H17F2N3 — CID 2739613

IUPACN-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline
SMILESCc1ccc(C)n1-c1ccc(C=NNc2ccc(F)cc2F)cc1
InChIInChI=1S/C19H17F2N3/c1-13-3-4-14(2)24(13)17-8-5-15(6-9-17)12-22-23-19-10-7-16(20)11-18(19)21/h3-12,23H,1-2H3
InChIKeyWKLHEXSIZBTBEA-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.82
Rot. Bonds4

About N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline

N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline (PubChem CID 2739613) has the molecular formula C19H17F2N3 and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline
PubChem CID2739613
Molecular FormulaC19H17F2N3
Molecular Weight325.36 g/mol
Exact Mass325.14
IUPAC NameN-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline
SMILESCc1ccc(C)n1-c1ccc(C=NNc2ccc(F)cc2F)cc1
InChIInChI=1S/C19H17F2N3/c1-13-3-4-14(2)24(13)17-8-5-15(6-9-17)12-22-23-19-10-7-16(20)11-18(19)21/h3-12,23H,1-2H3
InChIKeyWKLHEXSIZBTBEA-UHFFFAOYSA-N
XLogP4.82
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline?
The IUPAC name of N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline (CID 2739613) is N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline.
What is the SMILES notation for N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline?
The canonical SMILES for N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline is Cc1ccc(C)n1-c1ccc(C=NNc2ccc(F)cc2F)cc1.
What is the InChIKey of N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline?
The InChIKey is WKLHEXSIZBTBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3/c1-13-3-4-14(2)24(13)17-8-5-15(6-9-17)12-22-23-19-10-7-16(20)11-18(19)21/h3-12,23H,1-2H3.
What are the key properties of N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline?
N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline has a molecular weight of 325.36 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylideneamino]-2,4-difluoroaniline is sourced from PubChem (CID 2739613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).