N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide

C12H12ClF4NO2 — CID 114297513

IUPACN-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(NCCOCCCl)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H12ClF4NO2/c13-3-5-20-6-4-18-11(19)9-7-8(12(15,16)17)1-2-10(9)14/h1-2,7H,3-6H2,(H,18,19)
InChIKeyTWLNFTYKYIIWHG-UHFFFAOYSA-N
MW313.68 g/mol
LogP2.83
Rot. Bonds6

About N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 114297513) has the molecular formula C12H12ClF4NO2 and a molecular weight of 313.68 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID114297513
Molecular FormulaC12H12ClF4NO2
Molecular Weight313.68 g/mol
Exact Mass313.05
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(NCCOCCCl)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H12ClF4NO2/c13-3-5-20-6-4-18-11(19)9-7-8(12(15,16)17)1-2-10(9)14/h1-2,7H,3-6H2,(H,18,19)
InChIKeyTWLNFTYKYIIWHG-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide 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

5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-fluorobenzamide
CID 114297427
2-fluoro-N-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 82991096
N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 114306055
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
2-fluoro-N-(2-methoxyethoxy)-5-(trifluoromethyl)benzamide
CID 80712032
2-fluoro-N-(2,2,3,3-tetrafluoropropyl)-5-(trifluoromethyl)benzamide
CID 103528324
N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171307
N-(1-chloro-2-methylpropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 113271226
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-methoxybenzamide
CID 114297830
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 106183145
2-fluoro-N-(3-methylbut-2-enyl)-5-(trifluoromethyl)benzamide
CID 103528233
2-amino-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 55261445

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 114297513) is N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide is O=C(NCCOCCCl)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is TWLNFTYKYIIWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4NO2/c13-3-5-20-6-4-18-11(19)9-7-8(12(15,16)17)1-2-10(9)14/h1-2,7H,3-6H2,(H,18,19).
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 313.68 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 114297513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).