N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide

C12H13ClF3NO2 — CID 82260559

IUPACN-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
SMILESCCOc1cc(CCCl)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-2-19-10-7-8(5-6-13)3-4-9(10)17-11(18)12(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyQNSOBIZGXJXOAE-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.37
Rot. Bonds5

About N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide

N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide (PubChem CID 82260559) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
PubChem CID82260559
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC NameN-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
SMILESCCOc1cc(CCCl)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-2-19-10-7-8(5-6-13)3-4-9(10)17-11(18)12(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyQNSOBIZGXJXOAE-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-bromoacetyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
CID 82258660
5-[4-(2,2-dimethylpropanoylamino)-3-ethoxyphenyl]pentanoic acid
CID 95414294
N-[4-(2-bromo-2-methylpropyl)-2-ethoxyphenyl]-2,2-dimethylpropanamide
CID 82259619
N-(5-acetyl-2-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 82156351
N-[4-(2-bromoethyl)-2-ethoxyphenyl]propanamide
CID 82259220
4-(2-chloroethyl)-2-ethoxy-1-methoxybenzene
CID 68520783
N-[4-(2-bromopentyl)-2-ethoxyphenyl]-2,2-dimethylpropanamide
CID 82259416
N-[4-(chloromethyl)-2-ethoxyphenyl]-N'-(2-methylphenyl)oxamide
CID 166950894
4-[4-(butanoylamino)-3-ethoxyphenyl]butanoic acid
CID 82260151
N-[4-(2-aminoethyl)-2-ethoxyphenyl]cyclopropanecarboxamide
CID 82259679
2,2,2-trifluoro-N-[4-(3-hydroxypropyl)-2-methylphenyl]acetamide
CID 88881817
2-chloro-N-(2,4-diethoxyphenyl)acetamide
CID 166409021

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide (CID 82260559) is N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide is CCOc1cc(CCCl)ccc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is QNSOBIZGXJXOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-2-19-10-7-8(5-6-13)3-4-9(10)17-11(18)12(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,18).
What are the key properties of N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide?
N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 295.69 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 82260559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).