4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine

C14H13F3N2OS — CID 177048138

IUPAC4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine
SMILESCOc1ccc(CSc2cc(C(F)(F)F)ncc2N)cc1
InChIInChI=1S/C14H13F3N2OS/c1-20-10-4-2-9(3-5-10)8-21-12-6-13(14(15,16)17)19-7-11(12)18/h2-7H,8,18H2,1H3
InChIKeyGKAIYWWBBMPXCV-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.98
Rot. Bonds4

About 4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine

4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine (PubChem CID 177048138) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine
PubChem CID177048138
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine
SMILESCOc1ccc(CSc2cc(C(F)(F)F)ncc2N)cc1
InChIInChI=1S/C14H13F3N2OS/c1-20-10-4-2-9(3-5-10)8-21-12-6-13(14(15,16)17)19-7-11(12)18/h2-7H,8,18H2,1H3
InChIKeyGKAIYWWBBMPXCV-UHFFFAOYSA-N
XLogP3.98
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of 4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine (CID 177048138) is 4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for 4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine is COc1ccc(CSc2cc(C(F)(F)F)ncc2N)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine?
The InChIKey is GKAIYWWBBMPXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-20-10-4-2-9(3-5-10)8-21-12-6-13(14(15,16)17)19-7-11(12)18/h2-7H,8,18H2,1H3.
What are the key properties of 4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine?
4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine has a molecular weight of 314.33 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylsulfanyl]-6-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 177048138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).