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

C12H11ClF2N2OS — CID 64988284

IUPAC3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCC(Nc1ccc(OC(F)F)c(Cl)c1)c1nccs1
InChIInChI=1S/C12H11ClF2N2OS/c1-7(11-16-4-5-19-11)17-8-2-3-10(9(13)6-8)18-12(14)15/h2-7,12,17H,1H3
InChIKeyBACFZQZGWNIAGF-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.57
Rot. Bonds5

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

3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 64988284) has the molecular formula C12H11ClF2N2OS and a molecular weight of 304.75 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
PubChem CID64988284
Molecular FormulaC12H11ClF2N2OS
Molecular Weight304.75 g/mol
Exact Mass304.02
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCC(Nc1ccc(OC(F)F)c(Cl)c1)c1nccs1
InChIInChI=1S/C12H11ClF2N2OS/c1-7(11-16-4-5-19-11)17-8-2-3-10(9(13)6-8)18-12(14)15/h2-7,12,17H,1H3
InChIKeyBACFZQZGWNIAGF-UHFFFAOYSA-N
XLogP4.57
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.57
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

4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64988332
2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 63938853
2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64988333
2-chloro-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine
CID 97357874
methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993310
2-N-[3-chloro-4-(difluoromethoxy)phenyl]propane-1,2-diamine
CID 103387363
3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline
CID 43121348
2,6-dichloro-4-fluoro-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 83076313
3-chloro-4-propan-2-yloxy-N-(1-thiophen-2-ylethyl)aniline
CID 43727172
3-(methoxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993160
N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline
CID 64988572
2-fluoro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 64993384

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline (CID 64988284) is 3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline is CC(Nc1ccc(OC(F)F)c(Cl)c1)c1nccs1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is BACFZQZGWNIAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2OS/c1-7(11-16-4-5-19-11)17-8-2-3-10(9(13)6-8)18-12(14)15/h2-7,12,17H,1H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 304.75 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 64988284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).