methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate

C13H12F3NO4 — CID 139051145

IUPACmethyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CC(F)(F)F)C(C)=O)cc1
InChIInChI=1S/C13H12F3NO4/c1-8(18)17(7-13(14,15)16)11(19)9-3-5-10(6-4-9)12(20)21-2/h3-6H,7H2,1-2H3
InChIKeyKGSQSOYMLPQZJC-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate

methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate (PubChem CID 139051145) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate
PubChem CID139051145
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Namemethyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CC(F)(F)F)C(C)=O)cc1
InChIInChI=1S/C13H12F3NO4/c1-8(18)17(7-13(14,15)16)11(19)9-3-5-10(6-4-9)12(20)21-2/h3-6H,7H2,1-2H3
InChIKeyKGSQSOYMLPQZJC-UHFFFAOYSA-N
XLogP2.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 782306
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CID 81781
N-isopropyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
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4-((2,5-Dioxopyrrolidin-1-yl)methyl)benzoic acid
CID 16226831
Methyl 4-(morpholin-4-ylmethyl)benzoate
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Methyl 4-((4-methylpiperazin-1-yl)methyl)benzoate
CID 782222
methyl 4-{[3-nitro-2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}benzenecarboxylate
CID 1486028
methyl 4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzoate
CID 10432041
Methyl 4-{[(4-hydroxybutyl)amino]carbonyl}benzoate
CID 4381083
Methyl 4-(1-piperidinylcarbonothioyl)benzoate
CID 974544
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CID 661157

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate (CID 139051145) is methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(CC(F)(F)F)C(C)=O)cc1.
What is the InChIKey of methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate?
The InChIKey is KGSQSOYMLPQZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-8(18)17(7-13(14,15)16)11(19)9-3-5-10(6-4-9)12(20)21-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate?
methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate has a molecular weight of 303.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate is sourced from PubChem (CID 139051145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).