N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline

C13H13F3N2OS — CID 62070801

IUPACN-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCc1ncsc1CCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2OS/c1-9-12(20-8-18-9)6-7-17-10-2-4-11(5-3-10)19-13(14,15)16/h2-5,8,17H,6-7H2,1H3
InChIKeyFEPPUYBNFRGUPH-UHFFFAOYSA-N
MW302.32 g/mol
LogP4.00
Rot. Bonds5

About N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline

N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline (PubChem CID 62070801) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline
PubChem CID62070801
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC NameN-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCc1ncsc1CCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2OS/c1-9-12(20-8-18-9)6-7-17-10-2-4-11(5-3-10)19-13(14,15)16/h2-5,8,17H,6-7H2,1H3
InChIKeyFEPPUYBNFRGUPH-UHFFFAOYSA-N
XLogP4.00
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline (CID 62070801) is N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline is Cc1ncsc1CCNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline?
The InChIKey is FEPPUYBNFRGUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-9-12(20-8-18-9)6-7-17-10-2-4-11(5-3-10)19-13(14,15)16/h2-5,8,17H,6-7H2,1H3.
What are the key properties of N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline?
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline has a molecular weight of 302.32 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 62070801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).