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

C17H14F2N2OS — CID 70834498

IUPACN-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline
SMILESCc1nc(Oc2ccc(F)c(F)c2)sc1CNc1ccccc1
InChIInChI=1S/C17H14F2N2OS/c1-11-16(10-20-12-5-3-2-4-6-12)23-17(21-11)22-13-7-8-14(18)15(19)9-13/h2-9,20H,10H2,1H3
InChIKeyOSPPKXCWCVLBRL-UHFFFAOYSA-N
MW332.38 g/mol
LogP5.13
Rot. Bonds5

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

N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline (PubChem CID 70834498) has the molecular formula C17H14F2N2OS and a molecular weight of 332.38 g/mol. Its IUPAC name is N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline
PubChem CID70834498
Molecular FormulaC17H14F2N2OS
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline
SMILESCc1nc(Oc2ccc(F)c(F)c2)sc1CNc1ccccc1
InChIInChI=1S/C17H14F2N2OS/c1-11-16(10-20-12-5-3-2-4-6-12)23-17(21-11)22-13-7-8-14(18)15(19)9-13/h2-9,20H,10H2,1H3
InChIKeyOSPPKXCWCVLBRL-UHFFFAOYSA-N
XLogP5.13
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline (CID 70834498) is N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline is Cc1nc(Oc2ccc(F)c(F)c2)sc1CNc1ccccc1.
What is the InChIKey of N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline?
The InChIKey is OSPPKXCWCVLBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2OS/c1-11-16(10-20-12-5-3-2-4-6-12)23-17(21-11)22-13-7-8-14(18)15(19)9-13/h2-9,20H,10H2,1H3.
What are the key properties of N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline?
N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline has a molecular weight of 332.38 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-difluorophenoxy)-4-methyl-1,3-thiazol-5-yl]methyl]aniline is sourced from PubChem (CID 70834498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).