N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide

C12H14ClF2NOS — CID 107490901

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)N(CCCl)CC(F)F
InChIInChI=1S/C12H14ClF2NOS/c1-18-10-5-3-2-4-9(10)12(17)16(7-6-13)8-11(14)15/h2-5,11H,6-8H2,1H3
InChIKeyNDISCATZTRNGLH-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.35
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide (PubChem CID 107490901) has the molecular formula C12H14ClF2NOS and a molecular weight of 293.77 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide
PubChem CID107490901
Molecular FormulaC12H14ClF2NOS
Molecular Weight293.77 g/mol
Exact Mass293.05
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)N(CCCl)CC(F)F
InChIInChI=1S/C12H14ClF2NOS/c1-18-10-5-3-2-4-9(10)12(17)16(7-6-13)8-11(14)15/h2-5,11H,6-8H2,1H3
InChIKeyNDISCATZTRNGLH-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide 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

3-bromo-N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-fluorobenzamide
CID 114020515
N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide
CID 79206105
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide
CID 107490860
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2,5-dimethylfuran-3-carboxamide
CID 107491208
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-fluorobenzamide
CID 107491097
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 107490909
N-(2-chloroethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide
CID 107491243
2-[2-(dimethylamino)ethyl-(2-methylsulfanylbenzoyl)amino]acetic acid
CID 107424030
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4,5-difluoro-2-nitrobenzamide
CID 107490960
N-(2-bromoethyl)-N-butyl-2-methylsulfanylbenzamide
CID 80659580
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(methylamino)benzamide
CID 107481586
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylpyrazole-3-carboxamide
CID 107491265

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide (CID 107490901) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)N(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide?
The InChIKey is NDISCATZTRNGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NOS/c1-18-10-5-3-2-4-9(10)12(17)16(7-6-13)8-11(14)15/h2-5,11H,6-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide has a molecular weight of 293.77 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide is sourced from PubChem (CID 107490901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).