4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline

C9H9ClF3NO2S — CID 81180863

IUPAC4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c10-6-1-2-7(14)8(5-6)17(15,16)4-3-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyMRNMLSGIUAASDI-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.65
Rot. Bonds3

About 4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline

4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline (PubChem CID 81180863) has the molecular formula C9H9ClF3NO2S and a molecular weight of 287.69 g/mol. Its IUPAC name is 4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline
PubChem CID81180863
Molecular FormulaC9H9ClF3NO2S
Molecular Weight287.69 g/mol
Exact Mass287.00
IUPAC Name4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H9ClF3NO2S/c10-6-1-2-7(14)8(5-6)17(15,16)4-3-9(11,12)13/h1-2,5H,3-4,14H2
InChIKeyMRNMLSGIUAASDI-UHFFFAOYSA-N
XLogP2.65
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline
CID 106735680
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81206904
5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81175070
4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline
CID 115519811
4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline
CID 114268933
4-chloro-2-(cyclopropylmethylsulfonyl)aniline
CID 81181138
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514
5-chloro-2-(3,3,3-trifluoropropoxy)benzenesulfonamide
CID 64567349
4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline
CID 81183095
4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline
CID 81180425
2-amino-5-chloro-N-(2-sulfamoylethyl)benzenesulfonamide
CID 54888381
4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81183092

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The IUPAC name of 4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline (CID 81180863) is 4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The canonical SMILES for 4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline is Nc1ccc(Cl)cc1S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The InChIKey is MRNMLSGIUAASDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2S/c10-6-1-2-7(14)8(5-6)17(15,16)4-3-9(11,12)13/h1-2,5H,3-4,14H2.
What are the key properties of 4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline?
4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline has a molecular weight of 287.69 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline is sourced from PubChem (CID 81180863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).