N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide

C12H13ClF3NO2 — CID 114242756

IUPACN-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide
SMILESCN(CCOCCCl)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13ClF3NO2/c1-17(5-7-19-6-4-13)12(18)8-2-3-9(14)11(16)10(8)15/h2-3H,4-7H2,1H3
InChIKeyNGFNZLCBTDXNIJ-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.43
Rot. Bonds6

About N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide

N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide (PubChem CID 114242756) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide
PubChem CID114242756
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide
SMILESCN(CCOCCCl)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13ClF3NO2/c1-17(5-7-19-6-4-13)12(18)8-2-3-9(14)11(16)10(8)15/h2-3H,4-7H2,1H3
InChIKeyNGFNZLCBTDXNIJ-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 67489578
N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171307
N-(2-amino-2-oxoethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 82086017
4-chloro-N-(2-ethoxyethyl)-2-hydroxy-N-methylbenzamide
CID 81055002
N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 79017323
N-[2-(2-bromoethoxy)ethyl]-2,4-dichloro-N-methylbenzamide
CID 114242843
N-[2-(2-bromoethoxy)ethyl]-4-chloro-N,2-dimethylbenzamide
CID 114242797
2,3-difluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 80710110
N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide
CID 114242732
N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 114242832
2,4-dichloro-N-(2-chloroethyl)-N-methylbenzamide
CID 63391248
2,3-difluoro-N-methyl-N-propylbenzamide
CID 62649186

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide (CID 114242756) is N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide is CN(CCOCCCl)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide?
The InChIKey is NGFNZLCBTDXNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-17(5-7-19-6-4-13)12(18)8-2-3-9(14)11(16)10(8)15/h2-3H,4-7H2,1H3.
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide?
N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide has a molecular weight of 295.69 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-2,3,4-trifluoro-N-methylbenzamide is sourced from PubChem (CID 114242756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).