[3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate

C18H16F3NO3 — CID 2437107

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3NO3/c1-12-4-2-6-14(8-12)17(24)22-10-16(23)25-11-13-5-3-7-15(9-13)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyIMJBZCXLTNBUHP-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.49
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate

[3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 2437107) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate
PubChem CID2437107
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3NO3/c1-12-4-2-6-14(8-12)17(24)22-10-16(23)25-11-13-5-3-7-15(9-13)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyIMJBZCXLTNBUHP-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate (CID 2437107) is [3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)OCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is IMJBZCXLTNBUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-12-4-2-6-14(8-12)17(24)22-10-16(23)25-11-13-5-3-7-15(9-13)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,24).
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate?
[3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 351.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 2437107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).