6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine

C11H14ClF3N2OS — CID 102716198

IUPAC6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine
SMILESCC(CCNc1cc(C(F)(F)F)cc(Cl)n1)S(C)=O
InChIInChI=1S/C11H14ClF3N2OS/c1-7(19(2)18)3-4-16-10-6-8(11(13,14)15)5-9(12)17-10/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyUSLNKSFJRBGYAW-UHFFFAOYSA-N
MW314.76 g/mol
LogP3.32
Rot. Bonds5

About 6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine

6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 102716198) has the molecular formula C11H14ClF3N2OS and a molecular weight of 314.76 g/mol. Its IUPAC name is 6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID102716198
Molecular FormulaC11H14ClF3N2OS
Molecular Weight314.76 g/mol
Exact Mass314.05
IUPAC Name6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine
SMILESCC(CCNc1cc(C(F)(F)F)cc(Cl)n1)S(C)=O
InChIInChI=1S/C11H14ClF3N2OS/c1-7(19(2)18)3-4-16-10-6-8(11(13,14)15)5-9(12)17-10/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyUSLNKSFJRBGYAW-UHFFFAOYSA-N
XLogP3.32
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine (CID 102716198) is 6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine is CC(CCNc1cc(C(F)(F)F)cc(Cl)n1)S(C)=O.
What is the InChIKey of 6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is USLNKSFJRBGYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2OS/c1-7(19(2)18)3-4-16-10-6-8(11(13,14)15)5-9(12)17-10/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine?
6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 314.76 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 102716198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).