4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline

C11H13ClF3NS — CID 43132870

IUPAC4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline
SMILESCSCCCNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H13ClF3NS/c1-17-6-2-5-16-8-3-4-10(12)9(7-8)11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyRQGVPDAQSGIHLG-UHFFFAOYSA-N
MW283.75 g/mol
LogP4.52
Rot. Bonds5

About 4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline

4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline (PubChem CID 43132870) has the molecular formula C11H13ClF3NS and a molecular weight of 283.75 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline
PubChem CID43132870
Molecular FormulaC11H13ClF3NS
Molecular Weight283.75 g/mol
Exact Mass283.04
IUPAC Name4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline
SMILESCSCCCNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H13ClF3NS/c1-17-6-2-5-16-8-3-4-10(12)9(7-8)11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyRQGVPDAQSGIHLG-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline (CID 43132870) is 4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline is CSCCCNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline?
The InChIKey is RQGVPDAQSGIHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NS/c1-17-6-2-5-16-8-3-4-10(12)9(7-8)11(13,14)15/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline?
4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline has a molecular weight of 283.75 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43132870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).