1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol

C9H9ClF3NS — CID 123916505

IUPAC1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol
SMILESCC(S)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H9ClF3NS/c1-5(15)14-6-2-3-8(10)7(4-6)9(11,12)13/h2-5,14-15H,1H3
InChIKeyIMPDETSKJXGPNB-UHFFFAOYSA-N
MW255.69 g/mol
LogP4.05
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol

1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol (PubChem CID 123916505) has the molecular formula C9H9ClF3NS and a molecular weight of 255.69 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol
PubChem CID123916505
Molecular FormulaC9H9ClF3NS
Molecular Weight255.69 g/mol
Exact Mass255.01
IUPAC Name1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol
SMILESCC(S)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H9ClF3NS/c1-5(15)14-6-2-3-8(10)7(4-6)9(11,12)13/h2-5,14-15H,1H3
InChIKeyIMPDETSKJXGPNB-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol (CID 123916505) is 1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol is CC(S)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol?
The InChIKey is IMPDETSKJXGPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NS/c1-5(15)14-6-2-3-8(10)7(4-6)9(11,12)13/h2-5,14-15H,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol?
1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol has a molecular weight of 255.69 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)anilino]ethanethiol is sourced from PubChem (CID 123916505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).