3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline

C10H11ClF3NO3S — CID 81181441

IUPAC3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H11ClF3NO3S/c11-7-2-1-3-8(15)9(7)19(16,17)5-4-18-6-10(12,13)14/h1-3H,4-6,15H2
InChIKeyNQQNLRNPFABICC-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.27
Rot. Bonds5

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

3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline (PubChem CID 81181441) has the molecular formula C10H11ClF3NO3S and a molecular weight of 317.72 g/mol. Its IUPAC name is 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline
PubChem CID81181441
Molecular FormulaC10H11ClF3NO3S
Molecular Weight317.72 g/mol
Exact Mass317.01
IUPAC Name3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline
SMILESNc1cccc(Cl)c1S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H11ClF3NO3S/c11-7-2-1-3-8(15)9(7)19(16,17)5-4-18-6-10(12,13)14/h1-3H,4-6,15H2
InChIKeyNQQNLRNPFABICC-UHFFFAOYSA-N
XLogP2.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline?
The IUPAC name of 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline (CID 81181441) is 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline.
What is the SMILES notation for 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline?
The canonical SMILES for 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline is Nc1cccc(Cl)c1S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline?
The InChIKey is NQQNLRNPFABICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO3S/c11-7-2-1-3-8(15)9(7)19(16,17)5-4-18-6-10(12,13)14/h1-3H,4-6,15H2.
What are the key properties of 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline?
3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline has a molecular weight of 317.72 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline is sourced from PubChem (CID 81181441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).