5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline

C11H13ClF3NOS — CID 54962029

IUPAC5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESNc1cc(Cl)ccc1SCCCOCC(F)(F)F
InChIInChI=1S/C11H13ClF3NOS/c12-8-2-3-10(9(16)6-8)18-5-1-4-17-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyNDYDAPTYQWMNFF-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.98
Rot. Bonds6

About 5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline

5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (PubChem CID 54962029) has the molecular formula C11H13ClF3NOS and a molecular weight of 299.75 g/mol. Its IUPAC name is 5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
PubChem CID54962029
Molecular FormulaC11H13ClF3NOS
Molecular Weight299.75 g/mol
Exact Mass299.04
IUPAC Name5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESNc1cc(Cl)ccc1SCCCOCC(F)(F)F
InChIInChI=1S/C11H13ClF3NOS/c12-8-2-3-10(9(16)6-8)18-5-1-4-17-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyNDYDAPTYQWMNFF-UHFFFAOYSA-N
XLogP3.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-Chloro-2-phenylsulfanyl-phenylamine
CID 2063717
[5-Chloro-2-(propylsulfonyl)phenyl]amine
CID 5298560
5-Chloro-2-[(4-fluorophenyl)sulfanyl]aniline
CID 3726937
5-Chloro-2-(methylthio)aniline
CID 2794577
5-Chloro-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
CID 28377537
5-Chloro-2-((trifluoromethyl)sulfanyl)aniline
CID 43625017
5-Chloro-2-(methylsulfanyl)aniline hydrochloride
CID 45792515
3-Chloro-2-[(2,2-difluoroethyl)sulfanyl]aniline
CID 54594489
2-(6-Amino-2-chloro-3-fluorophenyl)sulfanylethanol
CID 19861724
5-Chloro-2-(2-fluorophenyl)sulfanylaniline
CID 28401554
5-Chloro-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 43250775
5-Chloro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 43250929

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The IUPAC name of 5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (CID 54962029) is 5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is Nc1cc(Cl)ccc1SCCCOCC(F)(F)F.
What is the InChIKey of 5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The InChIKey is NDYDAPTYQWMNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NOS/c12-8-2-3-10(9(16)6-8)18-5-1-4-17-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2.
What are the key properties of 5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline has a molecular weight of 299.75 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is sourced from PubChem (CID 54962029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).