4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid

C13H14F3NO4 — CID 63320573

IUPAC4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)CCOc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-2-17-11(18)5-6-21-10-4-3-8(12(19)20)7-9(10)13(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyZMDJMICIWXLBIV-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.31
Rot. Bonds6

About 4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid

4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid (PubChem CID 63320573) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
PubChem CID63320573
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
SMILESCCNC(=O)CCOc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-2-17-11(18)5-6-21-10-4-3-8(12(19)20)7-9(10)13(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyZMDJMICIWXLBIV-UHFFFAOYSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62325269
5-bromo-2-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62326683
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445
deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
3-[4-amino-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 62324537
4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid
CID 62326859
3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 107738631
N-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenoxy]propanamide
CID 107690752
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid (CID 63320573) is 4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid is CCNC(=O)CCOc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid?
The InChIKey is ZMDJMICIWXLBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-2-17-11(18)5-6-21-10-4-3-8(12(19)20)7-9(10)13(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid?
4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63320573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).