[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

C18H12F7NO3 — CID 16525993

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCc1ccc(F)cc1
InChIInChI=1S/C18H12F7NO3/c19-14-3-1-10(2-4-14)8-26-15(27)9-29-16(28)11-5-12(17(20,21)22)7-13(6-11)18(23,24)25/h1-7H,8-9H2,(H,26,27)
InChIKeyWHRSMDZUFBLMST-UHFFFAOYSA-N
MW423.28 g/mol
LogP4.34
Rot. Bonds5

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 16525993) has the molecular formula C18H12F7NO3 and a molecular weight of 423.28 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID16525993
Molecular FormulaC18H12F7NO3
Molecular Weight423.28 g/mol
Exact Mass423.07
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCc1ccc(F)cc1
InChIInChI=1S/C18H12F7NO3/c19-14-3-1-10(2-4-14)8-26-15(27)9-29-16(28)11-5-12(17(20,21)22)7-13(6-11)18(23,24)25/h1-7H,8-9H2,(H,26,27)
InChIKeyWHRSMDZUFBLMST-UHFFFAOYSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
CID 50929520
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate
CID 50929593
2-(4-fluorophenoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052645
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 50929609
[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 5034926
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678473
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2099993
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512730
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (CID 16525993) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is WHRSMDZUFBLMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F7NO3/c19-14-3-1-10(2-4-14)8-26-15(27)9-29-16(28)11-5-12(17(20,21)22)7-13(6-11)18(23,24)25/h1-7H,8-9H2,(H,26,27).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 423.28 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 16525993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).