2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline

C10H5F9INO2S — CID 89106195

IUPAC2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline
SMILESNc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H5F9INO2S/c11-7(12)24(22,23)5-2-3(1-4(20)6(5)21)8(13,9(14,15)16)10(17,18)19/h1-2,7H,21H2
InChIKeyOGFLEOGZSGTVMP-UHFFFAOYSA-N
MW501.11 g/mol
LogP4.16
Rot. Bonds3

About 2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline

2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline (PubChem CID 89106195) has the molecular formula C10H5F9INO2S and a molecular weight of 501.11 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline
PubChem CID89106195
Molecular FormulaC10H5F9INO2S
Molecular Weight501.11 g/mol
Exact Mass500.89
IUPAC Name2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline
SMILESNc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)C(F)F
InChIInChI=1S/C10H5F9INO2S/c11-7(12)24(22,23)5-2-3(1-4(20)6(5)21)8(13,9(14,15)16)10(17,18)19/h1-2,7H,21H2
InChIKeyOGFLEOGZSGTVMP-UHFFFAOYSA-N
XLogP4.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.11
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline 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-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline (CID 89106195) is 2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline is Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline?
The InChIKey is OGFLEOGZSGTVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F9INO2S/c11-7(12)24(22,23)5-2-3(1-4(20)6(5)21)8(13,9(14,15)16)10(17,18)19/h1-2,7H,21H2.
What are the key properties of 2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline?
2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline has a molecular weight of 501.11 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodoaniline is sourced from PubChem (CID 89106195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).