[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

C17H14F3NO4 — CID 2512730

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1cccc(OC(F)F)c1)NCc1ccc(F)cc1
InChIInChI=1S/C17H14F3NO4/c18-13-6-4-11(5-7-13)9-21-15(22)10-24-16(23)12-2-1-3-14(8-12)25-17(19)20/h1-8,17H,9-10H2,(H,21,22)
InChIKeyNHUVFLLJJONOAO-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.90
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (PubChem CID 2512730) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
PubChem CID2512730
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESO=C(COC(=O)c1cccc(OC(F)F)c1)NCc1ccc(F)cc1
InChIInChI=1S/C17H14F3NO4/c18-13-6-4-11(5-7-13)9-21-15(22)10-24-16(23)12-2-1-3-14(8-12)25-17(19)20/h1-8,17H,9-10H2,(H,21,22)
InChIKeyNHUVFLLJJONOAO-UHFFFAOYSA-N
XLogP2.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198602
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512889
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 9019272
[2-[(4-ethylphenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860529
[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2693137
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204437
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 46613600
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512945
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525993
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7985319

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate (CID 2512730) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is O=C(COC(=O)c1cccc(OC(F)F)c1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is NHUVFLLJJONOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c18-13-6-4-11(5-7-13)9-21-15(22)10-24-16(23)12-2-1-3-14(8-12)25-17(19)20/h1-8,17H,9-10H2,(H,21,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate has a molecular weight of 353.30 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 2512730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).