3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline

C10H11ClF3NOS — CID 113327587

IUPAC3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H11ClF3NOS/c11-8-6-7(15)2-3-9(8)17(16)5-1-4-10(12,13)14/h2-3,6H,1,4-5,15H2
InChIKeyWQKXKHKBBZCNDG-UHFFFAOYSA-N
MW285.72 g/mol
LogP3.37
Rot. Bonds4

About 3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline

3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline (PubChem CID 113327587) has the molecular formula C10H11ClF3NOS and a molecular weight of 285.72 g/mol. Its IUPAC name is 3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
PubChem CID113327587
Molecular FormulaC10H11ClF3NOS
Molecular Weight285.72 g/mol
Exact Mass285.02
IUPAC Name3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H11ClF3NOS/c11-8-6-7(15)2-3-9(8)17(16)5-1-4-10(12,13)14/h2-3,6H,1,4-5,15H2
InChIKeyWQKXKHKBBZCNDG-UHFFFAOYSA-N
XLogP3.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
CID 81182706
3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526901
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115517948
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81182618
3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
CID 81181542
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115519846
3-chloro-4-(cyclopropylmethylsulfinyl)aniline
CID 81182295
3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline
CID 81182458

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline?
The IUPAC name of 3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline (CID 113327587) is 3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline?
The canonical SMILES for 3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline is Nc1ccc(S(=O)CCCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline?
The InChIKey is WQKXKHKBBZCNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NOS/c11-8-6-7(15)2-3-9(8)17(16)5-1-4-10(12,13)14/h2-3,6H,1,4-5,15H2.
What are the key properties of 3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline?
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline has a molecular weight of 285.72 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline is sourced from PubChem (CID 113327587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).