2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline

C11H13ClF3NO3S — CID 81200627

IUPAC2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)CCCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H13ClF3NO3S/c12-9-6-8(2-3-10(9)16)20(17,18)5-1-4-19-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyWKJWKYVXFFUYQE-UHFFFAOYSA-N
MW331.74 g/mol
LogP2.66
Rot. Bonds6

About 2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline

2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (PubChem CID 81200627) has the molecular formula C11H13ClF3NO3S and a molecular weight of 331.74 g/mol. Its IUPAC name is 2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
PubChem CID81200627
Molecular FormulaC11H13ClF3NO3S
Molecular Weight331.74 g/mol
Exact Mass331.03
IUPAC Name2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)CCCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H13ClF3NO3S/c12-9-6-8(2-3-10(9)16)20(17,18)5-1-4-19-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyWKJWKYVXFFUYQE-UHFFFAOYSA-N
XLogP2.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81181014
4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81183092
2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
CID 114526935
2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81202138
5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81191592
3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
CID 154164908
4-(3-ethoxypropylsulfonyl)-2-methylaniline
CID 81182343
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
2-chloro-4-(2-phenylethylsulfonyl)aniline
CID 81201936
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538
2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81200951
3-amino-5-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824801

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The IUPAC name of 2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (CID 81200627) is 2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.
What is the SMILES notation for 2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The canonical SMILES for 2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is Nc1ccc(S(=O)(=O)CCCOCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The InChIKey is WKJWKYVXFFUYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO3S/c12-9-6-8(2-3-10(9)16)20(17,18)5-1-4-19-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2.
What are the key properties of 2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline has a molecular weight of 331.74 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is sourced from PubChem (CID 81200627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).