N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine

C11H11ClF2N2S — CID 107489824

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)CN(CCCl)c1nc2ccccc2s1
InChIInChI=1S/C11H11ClF2N2S/c12-5-6-16(7-10(13)14)11-15-8-3-1-2-4-9(8)17-11/h1-4,10H,5-7H2
InChIKeyRCXHXODSXGDKIQ-UHFFFAOYSA-N
MW276.74 g/mol
LogP3.61
Rot. Bonds5

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine (PubChem CID 107489824) has the molecular formula C11H11ClF2N2S and a molecular weight of 276.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
PubChem CID107489824
Molecular FormulaC11H11ClF2N2S
Molecular Weight276.74 g/mol
Exact Mass276.03
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)CN(CCCl)c1nc2ccccc2s1
InChIInChI=1S/C11H11ClF2N2S/c12-5-6-16(7-10(13)14)11-15-8-3-1-2-4-9(8)17-11/h1-4,10H,5-7H2
InChIKeyRCXHXODSXGDKIQ-UHFFFAOYSA-N
XLogP3.61
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloroethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 63392267
N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 102871700
N'-(1,3-benzothiazol-2-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494250
N'-(1,3-benzothiazol-2-yl)-N'-ethylmethanediamine
CID 143176372
N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 79098958
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propan-1-ol
CID 61146234
N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 141167970
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
N-(2-chloroethyl)-N-(2,2-difluoroethyl)thieno[3,2-c]pyridin-4-amine
CID 107490070
methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62006139
1-(1,3-benzothiazol-2-yl)-1-but-3-ynylhydrazine
CID 118066757
N-(2-cyclopropylethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 133398444

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine (CID 107489824) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine is FC(F)CN(CCCl)c1nc2ccccc2s1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine?
The InChIKey is RCXHXODSXGDKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N2S/c12-5-6-16(7-10(13)14)11-15-8-3-1-2-4-9(8)17-11/h1-4,10H,5-7H2.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine has a molecular weight of 276.74 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 107489824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).