[2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate

C11H10F3NO3 — CID 142404780

IUPAC[2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate
SMILESCc1ccc(NC(=O)C(F)(F)F)cc1COC=O
InChIInChI=1S/C11H10F3NO3/c1-7-2-3-9(4-8(7)5-18-6-16)15-10(17)11(12,13)14/h2-4,6H,5H2,1H3,(H,15,17)
InChIKeyIJICLHDNBAKMDT-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.17
Rot. Bonds4

About [2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate

[2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate (PubChem CID 142404780) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is [2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate.

Molecular Properties

Compound Name[2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate
PubChem CID142404780
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name[2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate
SMILESCc1ccc(NC(=O)C(F)(F)F)cc1COC=O
InChIInChI=1S/C11H10F3NO3/c1-7-2-3-9(4-8(7)5-18-6-16)15-10(17)11(12,13)14/h2-4,6H,5H2,1H3,(H,15,17)
InChIKeyIJICLHDNBAKMDT-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
2,2,2-trifluoro-N-(4-formyl-3,5-dimethylphenyl)acetamide
CID 86632821
N-[3,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 19958570
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-2,2,2-trifluoroacetamide
CID 100688491
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2,2,2-trifluoroacetamide
CID 62735221
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
N-(4-chloro-3-formylphenyl)-2,2,2-trifluoroacetamide
CID 142053542
4-[(2,2,2-trifluoroacetyl)amino]phenolate
CID 171407160
N-(3-acetamidophenyl)-2,2,2-trifluoroacetamide
CID 895724
methyl 2-(5-hydrazinyl-2-methylphenyl)acetate
CID 130777805
2,2,2-trifluoro-N-[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]acetamide
CID 108933173
2,2,2-trifluoro-N-[3-methoxy-4-(trifluoromethyl)phenyl]acetamide
CID 131964350

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate?
The IUPAC name of [2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate (CID 142404780) is [2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate.
What is the SMILES notation for [2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate?
The canonical SMILES for [2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate is Cc1ccc(NC(=O)C(F)(F)F)cc1COC=O.
What is the InChIKey of [2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate?
The InChIKey is IJICLHDNBAKMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-7-2-3-9(4-8(7)5-18-6-16)15-10(17)11(12,13)14/h2-4,6H,5H2,1H3,(H,15,17).
What are the key properties of [2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate?
[2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate has a molecular weight of 261.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl formate is sourced from PubChem (CID 142404780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).