4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid

C13H14F3NO4 — CID 63320445

IUPAC4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
SMILESCC(C)NC(=O)COc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-7(2)17-11(18)6-21-10-4-3-8(12(19)20)5-9(10)13(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFGSSNNDZVWBKDP-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.31
Rot. Bonds5

About 4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid

4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid (PubChem CID 63320445) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
PubChem CID63320445
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
SMILESCC(C)NC(=O)COc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-7(2)17-11(18)6-21-10-4-3-8(12(19)20)5-9(10)13(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyFGSSNNDZVWBKDP-UHFFFAOYSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-amino-2-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
CID 61389475
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
N-methyl-2-[4-[(propan-2-ylamino)methyl]-2-(trifluoromethyl)phenoxy]acetamide
CID 63320110
4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
CID 63320573
2-[3-amino-4-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
CID 171392196
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
3-methyl-4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoic acid
CID 107673863
4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 43379904
4-amino-3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 61489341
2-[4-(hydrazinecarbonyl)-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 167446840
(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119193813
2-[2-bromo-4-(trifluoromethoxy)phenoxy]-N-propan-2-ylacetamide
CID 165412358

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid (CID 63320445) is 4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid is CC(C)NC(=O)COc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid?
The InChIKey is FGSSNNDZVWBKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-7(2)17-11(18)6-21-10-4-3-8(12(19)20)5-9(10)13(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid?
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63320445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).