3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid

C12H12F3NO3 — CID 62231889

IUPAC3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)CC(=O)O
InChIInChI=1S/C12H12F3NO3/c1-16(10(17)6-11(18)19)7-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyXLKCWUAXYDMSDI-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.14
Rot. Bonds4

About 3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid

3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid (PubChem CID 62231889) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
PubChem CID62231889
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)CC(=O)O
InChIInChI=1S/C12H12F3NO3/c1-16(10(17)6-11(18)19)7-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyXLKCWUAXYDMSDI-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
2-(4-bromophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55330788
N-methyl-3-(propan-2-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 61259107
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
N-methyl-3-phenoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 112791829
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231087
N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 90694637
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
2-(4-methoxyphenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 78771326
2-(2-methoxyethoxy)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 103601917
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
6-acetamido-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide
CID 112791738

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid (CID 62231889) is 3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CC(=O)O.
What is the InChIKey of 3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid?
The InChIKey is XLKCWUAXYDMSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-16(10(17)6-11(18)19)7-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid?
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 62231889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).