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

C12H10Cl2F2N2OS — CID 168581259

IUPAC3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline
SMILESFC(F)COc1ccc(NCc2cnc(Cl)s2)cc1Cl
InChIInChI=1S/C12H10Cl2F2N2OS/c13-9-3-7(1-2-10(9)19-6-11(15)16)17-4-8-5-18-12(14)20-8/h1-3,5,11,17H,4,6H2
InChIKeyAUDRBDAWLGDRAJ-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.71
Rot. Bonds6

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

3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline (PubChem CID 168581259) has the molecular formula C12H10Cl2F2N2OS and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline
PubChem CID168581259
Molecular FormulaC12H10Cl2F2N2OS
Molecular Weight339.19 g/mol
Exact Mass337.99
IUPAC Name3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline
SMILESFC(F)COc1ccc(NCc2cnc(Cl)s2)cc1Cl
InChIInChI=1S/C12H10Cl2F2N2OS/c13-9-3-7(1-2-10(9)19-6-11(15)16)17-4-8-5-18-12(14)20-8/h1-3,5,11,17H,4,6H2
InChIKeyAUDRBDAWLGDRAJ-UHFFFAOYSA-N
XLogP4.71
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.71
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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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(2,2-difluoroethoxy)-4-methylaniline
CID 168582079
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(3-fluorophenyl)methoxy]aniline
CID 168584076
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline
CID 168581415
2,6-dichloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168580497
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoroquinolin-6-amine
CID 168581212
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-5-fluoroaniline
CID 168581269
4-bromo-3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168580141
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-ethoxynaphthalen-2-amine
CID 168582544
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
CID 168579556

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline?
The IUPAC name of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline (CID 168581259) is 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline is FC(F)COc1ccc(NCc2cnc(Cl)s2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline?
The InChIKey is AUDRBDAWLGDRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F2N2OS/c13-9-3-7(1-2-10(9)19-6-11(15)16)17-4-8-5-18-12(14)20-8/h1-3,5,11,17H,4,6H2.
What are the key properties of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline?
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline has a molecular weight of 339.19 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,2-difluoroethoxy)aniline is sourced from PubChem (CID 168581259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).