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

C13H12Cl2F2N2OS — CID 60935520

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1nc(C(C)Nc2cc(Cl)c(OC(F)F)c(Cl)c2)cs1
InChIInChI=1S/C13H12Cl2F2N2OS/c1-6(11-5-21-7(2)19-11)18-8-3-9(14)12(10(15)4-8)20-13(16)17/h3-6,13,18H,1-2H3
InChIKeyPOOJECIZTOHSBG-UHFFFAOYSA-N
MW353.22 g/mol
LogP5.53
Rot. Bonds5

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

3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 60935520) has the molecular formula C13H12Cl2F2N2OS and a molecular weight of 353.22 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
PubChem CID60935520
Molecular FormulaC13H12Cl2F2N2OS
Molecular Weight353.22 g/mol
Exact Mass352.00
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1nc(C(C)Nc2cc(Cl)c(OC(F)F)c(Cl)c2)cs1
InChIInChI=1S/C13H12Cl2F2N2OS/c1-6(11-5-21-7(2)19-11)18-8-3-9(14)12(10(15)4-8)20-13(16)17/h3-6,13,18H,1-2H3
InChIKeyPOOJECIZTOHSBG-UHFFFAOYSA-N
XLogP5.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.22
LogP ≤ 55.53
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

3,4-dichloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43670072
4-bromo-2,6-dichloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43670284
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidin-5-amine
CID 107588200
2,4-dichloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43670029
3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline
CID 60935902
3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline
CID 63449963
3-fluoro-4-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43670116
2-chloro-6-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 66252412
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]thiophen-3-amine
CID 66351418
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]naphthalen-2-amine
CID 43680346
6-chloro-8-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]quinolin-5-amine
CID 43674677
2,2-difluoro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 115405653

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline (CID 60935520) is 3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline is Cc1nc(C(C)Nc2cc(Cl)c(OC(F)F)c(Cl)c2)cs1.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is POOJECIZTOHSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F2N2OS/c1-6(11-5-21-7(2)19-11)18-8-3-9(14)12(10(15)4-8)20-13(16)17/h3-6,13,18H,1-2H3.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 353.22 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 60935520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).