N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide

C12H15ClFNO2 — CID 102885106

IUPACN-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide
SMILESCCN(CCCl)C(=O)c1ccc(OC)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-15(7-6-13)12(16)10-5-4-9(17-2)8-11(10)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeySTIMIAOXQZHEAV-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.54
Rot. Bonds5

About N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide

N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide (PubChem CID 102885106) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide
PubChem CID102885106
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC NameN-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide
SMILESCCN(CCCl)C(=O)c1ccc(OC)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-15(7-6-13)12(16)10-5-4-9(17-2)8-11(10)14/h4-5,8H,3,6-7H2,1-2H3
InChIKeySTIMIAOXQZHEAV-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.54
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-ethyl-2-fluoro-4-methoxybenzamide 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-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 78805083
N-(2-chloroethyl)-N-ethyl-2-fluoro-4-hydroxybenzamide
CID 107677539
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-fluoro-4-methoxybenzamide
CID 102884787
2-fluoro-N,N-bis(2-hydroxyethyl)-4-methoxybenzamide
CID 103604552
N-benzyl-N-ethyl-2-fluoro-4-methoxybenzamide
CID 103602990
N-(2-chloroethyl)-N-ethyl-4-methoxybenzamide
CID 63395129
N-(2-aminoethyl)-N-butyl-2-fluoro-4-methoxybenzamide
CID 102885358
N-[2-(diethylamino)ethyl]-2-fluoro-4-methoxybenzamide
CID 103602887
N-(2-aminoethyl)-N-ethyl-2-hydroxy-4-methoxybenzamide
CID 61351225
2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide
CID 113469141
N-(2-chloroethyl)-2-fluoro-4-methoxybenzamide
CID 102883572
2-fluoro-4-methoxy-N-methyl-N-(2-methylbutyl)benzamide
CID 113234175

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide (CID 102885106) is N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide is CCN(CCCl)C(=O)c1ccc(OC)cc1F.
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide?
The InChIKey is STIMIAOXQZHEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-15(7-6-13)12(16)10-5-4-9(17-2)8-11(10)14/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide?
N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide has a molecular weight of 259.71 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide is sourced from PubChem (CID 102885106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).