4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide

C12H13ClF3NO2 — CID 63827528

IUPAC4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
SMILESO=C(NCCOCC(F)(F)F)c1ccc(CCl)cc1
InChIInChI=1S/C12H13ClF3NO2/c13-7-9-1-3-10(4-2-9)11(18)17-5-6-19-8-12(14,15)16/h1-4H,5-8H2,(H,17,18)
InChIKeyXPSHXUSPIYAYSA-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.73
Rot. Bonds6

About 4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide

4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide (PubChem CID 63827528) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
PubChem CID63827528
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
SMILESO=C(NCCOCC(F)(F)F)c1ccc(CCl)cc1
InChIInChI=1S/C12H13ClF3NO2/c13-7-9-1-3-10(4-2-9)11(18)17-5-6-19-8-12(14,15)16/h1-4H,5-8H2,(H,17,18)
InChIKeyXPSHXUSPIYAYSA-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.73
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'}

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Related Compounds

4-(chloromethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 61251180
6-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxamide
CID 66462180
4-(chloromethyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104759817
N-(3-phenoxypropyl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 55484171
2,3-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 62865819
2,6-dihydroxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 103890229
4-prop-2-enoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86930576
3-[[4-(chloromethyl)benzoyl]amino]propyl acetate
CID 135152215
2-(4-tert-butylphenyl)-2-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 86846512
2-chloro-6-(methylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-4-carboxamide
CID 63834851
5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide
CID 63828156
4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 60730880

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide (CID 63827528) is 4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide is O=C(NCCOCC(F)(F)F)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The InChIKey is XPSHXUSPIYAYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c13-7-9-1-3-10(4-2-9)11(18)17-5-6-19-8-12(14,15)16/h1-4H,5-8H2,(H,17,18).
What are the key properties of 4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide has a molecular weight of 295.69 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide is sourced from PubChem (CID 63827528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).