3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide

C12H13ClF3NO2 — CID 5305296

IUPAC3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3NO2/c1-8-2-3-9(6-10(8)13)11(18)17-4-5-19-7-12(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyBKRBIVXDSJZYTI-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.96
Rot. Bonds5

About 3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide

3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide (PubChem CID 5305296) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
PubChem CID5305296
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C12H13ClF3NO2/c1-8-2-3-9(6-10(8)13)11(18)17-4-5-19-7-12(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyBKRBIVXDSJZYTI-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The IUPAC name of 3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide (CID 5305296) is 3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The canonical SMILES for 3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide is Cc1ccc(C(=O)NCCOCC(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The InChIKey is BKRBIVXDSJZYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-8-2-3-9(6-10(8)13)11(18)17-4-5-19-7-12(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide has a molecular weight of 295.69 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide is sourced from PubChem (CID 5305296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).