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

C16H12ClF3N2O2S — CID 168582100

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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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-phenylphenoxy)-5-(trifluoromethyl)aniline
CID 168583771
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-naphthalen-2-yloxy-5-(trifluoromethyl)aniline
CID 168580972
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 168583199
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 168579926
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2-thiophen-2-ylethoxy)aniline
CID 168582103
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline
CID 168580785
N-(furan-2-ylmethyl)-2-methyl-5-(trifluoromethyl)aniline
CID 66478739
2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan
CID 169354583
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]aniline
CID 168583285
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
CID 168583999
2-[[3-(trifluoromethyl)phenoxy]methyl]furan
CID 101055355

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).