N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline

C14H11ClF6N2O2S — CID 168583320

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1cc(NCc2cnc(Cl)s2)cc(OCC(F)(F)F)c1
InChIInChI=1S/C14H11ClF6N2O2S/c15-12-23-5-11(26-12)4-22-8-1-9(24-6-13(16,17)18)3-10(2-8)25-7-14(19,20)21/h1-3,5,22H,4,6-7H2
InChIKeyNXJOWBOYIJJWRJ-UHFFFAOYSA-N
MW420.76 g/mol
LogP5.29
Rot. Bonds7

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline (PubChem CID 168583320) has the molecular formula C14H11ClF6N2O2S and a molecular weight of 420.76 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline
PubChem CID168583320
Molecular FormulaC14H11ClF6N2O2S
Molecular Weight420.76 g/mol
Exact Mass420.01
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline
SMILESFC(F)(F)COc1cc(NCc2cnc(Cl)s2)cc(OCC(F)(F)F)c1
InChIInChI=1S/C14H11ClF6N2O2S/c15-12-23-5-11(26-12)4-22-8-1-9(24-6-13(16,17)18)3-10(2-8)25-7-14(19,20)21/h1-3,5,22H,4,6-7H2
InChIKeyNXJOWBOYIJJWRJ-UHFFFAOYSA-N
XLogP5.29
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.76
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline
CID 168580762
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-5-(trifluoromethyl)aniline
CID 168582780
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
CID 168579556
3,5-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168584230
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline
CID 168581583
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline
CID 168583225
2,6-dichloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168580497
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline
CID 116699159
4-bromo-3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168580141
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 168583199
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
CID 168583999
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline (CID 168583320) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline is FC(F)(F)COc1cc(NCc2cnc(Cl)s2)cc(OCC(F)(F)F)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline?
The InChIKey is NXJOWBOYIJJWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF6N2O2S/c15-12-23-5-11(26-12)4-22-8-1-9(24-6-13(16,17)18)3-10(2-8)25-7-14(19,20)21/h1-3,5,22H,4,6-7H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline has a molecular weight of 420.76 g/mol, XLogP of 5.29, 7 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]-3,5-bis(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 168583320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).