4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile

C14H13F2N3S — CID 103202488

IUPAC4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNc2ccccc2SC(F)F)cc1C#N
InChIInChI=1S/C14H13F2N3S/c1-19-9-10(6-11(19)7-17)8-18-12-4-2-3-5-13(12)20-14(15)16/h2-6,9,14,18H,8H2,1H3
InChIKeyPZUNFBLHVXRSGP-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.82
Rot. Bonds5

About 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202488) has the molecular formula C14H13F2N3S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202488
Molecular FormulaC14H13F2N3S
Molecular Weight293.34 g/mol
Exact Mass293.08
IUPAC Name4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNc2ccccc2SC(F)F)cc1C#N
InChIInChI=1S/C14H13F2N3S/c1-19-9-10(6-11(19)7-17)8-18-12-4-2-3-5-13(12)20-14(15)16/h2-6,9,14,18H,8H2,1H3
InChIKeyPZUNFBLHVXRSGP-UHFFFAOYSA-N
XLogP3.82
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile 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

4-[[2-(methoxymethyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202753
4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202815
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202495
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-2,6-difluorophenol
CID 79881285
3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile
CID 107114345
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
4-[(4-bromo-2-chloroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202692
N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline
CID 115523404
2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756281
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103202488) is 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNc2ccccc2SC(F)F)cc1C#N.
What is the InChIKey of 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is PZUNFBLHVXRSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3S/c1-19-9-10(6-11(19)7-17)8-18-12-4-2-3-5-13(12)20-14(15)16/h2-6,9,14,18H,8H2,1H3.
What are the key properties of 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 293.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).