N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C13H13ClF3NO3 — CID 107492182

IUPACN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(c1cccc2c1OCCO2)N(CCCl)CC(F)(F)F
InChIInChI=1S/C13H13ClF3NO3/c14-4-5-18(8-13(15,16)17)12(19)9-2-1-3-10-11(9)21-7-6-20-10/h1-3H,4-8H2
InChIKeySDKXBCLRBCJLIG-UHFFFAOYSA-N
MW323.70 g/mol
LogP2.70
Rot. Bonds4

About N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 107492182) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID107492182
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(c1cccc2c1OCCO2)N(CCCl)CC(F)(F)F
InChIInChI=1S/C13H13ClF3NO3/c14-4-5-18(8-13(15,16)17)12(19)9-2-1-3-10-11(9)21-7-6-20-10/h1-3H,4-8H2
InChIKeySDKXBCLRBCJLIG-UHFFFAOYSA-N
XLogP2.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.70
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-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide 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

2-chloro-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)furan-3-carboxamide
CID 107492176
N-(2-chloroethyl)-3-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492196
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193
N-(2-chloroethyl)-2-methoxy-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492183
N-(2-hydroxyethyl)-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614686
N-(2-chloroethyl)-2,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492086
N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60597365
N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113273573
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90363736
N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 107492227
N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106117461

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 107492182) is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(c1cccc2c1OCCO2)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is SDKXBCLRBCJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c14-4-5-18(8-13(15,16)17)12(19)9-2-1-3-10-11(9)21-7-6-20-10/h1-3H,4-8H2.
What are the key properties of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 323.70 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 107492182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).