N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline

C11H9F3N2OS — CID 60685216

IUPACN-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2cscn2)cc1
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)17-10-3-1-8(2-4-10)15-5-9-6-18-7-16-9/h1-4,6-7,15H,5H2
InChIKeyMRDDABLNGNPVKL-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.65
Rot. Bonds4

About N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline

N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline (PubChem CID 60685216) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline
PubChem CID60685216
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC NameN-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2cscn2)cc1
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)17-10-3-1-8(2-4-10)15-5-9-6-18-7-16-9/h1-4,6-7,15H,5H2
InChIKeyMRDDABLNGNPVKL-UHFFFAOYSA-N
XLogP3.65
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.65
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-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline (CID 60685216) is N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCc2cscn2)cc1.
What is the InChIKey of N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is MRDDABLNGNPVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c12-11(13,14)17-10-3-1-8(2-4-10)15-5-9-6-18-7-16-9/h1-4,6-7,15H,5H2.
What are the key properties of N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline?
N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 274.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-4-ylmethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 60685216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).