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N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline

C16H12ClF3N2O2S — CID 168582100

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(OCc2ccco2)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C16H12ClF3N2O2S/c17-15-22-8-12(25-15)7-21-13-6-10(16(18,19)20)3-4-14(13)24-9-11-2-1-5-23-11/h1-6,8,21H,7,9H2
InChIKeyDXCCSFOOAYXXNK-UHFFFAOYSA-N
MW388.80 g/mol
LogP5.60
Rot. Bonds6

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline (PubChem CID 168582100) has the molecular formula C16H12ClF3N2O2S and a molecular weight of 388.80 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline
PubChem CID168582100
Molecular FormulaC16H12ClF3N2O2S
Molecular Weight388.80 g/mol
Exact Mass388.03
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(OCc2ccco2)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C16H12ClF3N2O2S/c17-15-22-8-12(25-15)7-21-13-6-10(16(18,19)20)3-4-14(13)24-9-11-2-1-5-23-11/h1-6,8,21H,7,9H2
InChIKeyDXCCSFOOAYXXNK-UHFFFAOYSA-N
XLogP5.60
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.80
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline (CID 168582100) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline is FC(F)(F)c1ccc(OCc2ccco2)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline?
The InChIKey is DXCCSFOOAYXXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2S/c17-15-22-8-12(25-15)7-21-13-6-10(16(18,19)20)3-4-14(13)24-9-11-2-1-5-23-11/h1-6,8,21H,7,9H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline has a molecular weight of 388.80 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 168582100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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