4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine

C13H11F3N2O2S — CID 62112154

IUPAC4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine
SMILESNc1cnccc1S(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)20-10-3-1-9(2-4-10)8-21(19)12-5-6-18-7-11(12)17/h1-7H,8,17H2
InChIKeyHXVQDISEKPTILV-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.87
Rot. Bonds4

About 4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine

4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine (PubChem CID 62112154) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine.

Molecular Properties

Compound Name4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine
PubChem CID62112154
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine
SMILESNc1cnccc1S(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)20-10-3-1-9(2-4-10)8-21(19)12-5-6-18-7-11(12)17/h1-7H,8,17H2
InChIKeyHXVQDISEKPTILV-UHFFFAOYSA-N
XLogP2.87
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine?
The IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine (CID 62112154) is 4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine.
What is the SMILES notation for 4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine?
The canonical SMILES for 4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine is Nc1cnccc1S(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine?
The InChIKey is HXVQDISEKPTILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)20-10-3-1-9(2-4-10)8-21(19)12-5-6-18-7-11(12)17/h1-7H,8,17H2.
What are the key properties of 4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine?
4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine has a molecular weight of 316.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethoxy)phenyl]methylsulfinyl]pyridin-3-amine is sourced from PubChem (CID 62112154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).