2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid

C13H14F3NO4 — CID 107104777

IUPAC2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
SMILESCCCN(C=O)C(C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-2-6-17(8-18)11(12(19)20)9-4-3-5-10(7-9)21-13(14,15)16/h3-5,7-8,11H,2,6H2,1H3,(H,19,20)
InChIKeyXQUDTDFRGYOUDX-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.58
Rot. Bonds7

About 2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid

2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 107104777) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
PubChem CID107104777
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
SMILESCCCN(C=O)C(C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-2-6-17(8-18)11(12(19)20)9-4-3-5-10(7-9)21-13(14,15)16/h3-5,7-8,11H,2,6H2,1H3,(H,19,20)
InChIKeyXQUDTDFRGYOUDX-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.58
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-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104773
2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104778
2-[ethyl(formyl)amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 63688513
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
2-(dipropylamino)-2-(3-methoxyphenyl)acetic acid
CID 84746584
3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107105235
2-(3-bromophenyl)-2-[ethyl(formyl)amino]acetic acid
CID 63688329
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid (CID 107104777) is 2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid is CCCN(C=O)C(C(=O)O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is XQUDTDFRGYOUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-2-6-17(8-18)11(12(19)20)9-4-3-5-10(7-9)21-13(14,15)16/h3-5,7-8,11H,2,6H2,1H3,(H,19,20).
What are the key properties of 2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid?
2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 305.25 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(propyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 107104777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).