2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid

C13H14F3NO4 — CID 65346637

IUPAC2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)CCOCC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)8-21-5-4-11(18)17-10-3-1-2-9(6-10)7-12(19)20/h1-3,6H,4-5,7-8H2,(H,17,18)(H,19,20)
InChIKeyZCIVMTQKOVHFHC-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.22
Rot. Bonds7

About 2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid

2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid (PubChem CID 65346637) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid
PubChem CID65346637
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)CCOCC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)8-21-5-4-11(18)17-10-3-1-2-9(6-10)7-12(19)20/h1-3,6H,4-5,7-8H2,(H,17,18)(H,19,20)
InChIKeyZCIVMTQKOVHFHC-UHFFFAOYSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1-hydroxyethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103209213
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
N-[4-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 16792149
2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120530659
2-[3-[(6-amino-4,4-dimethylhexanoyl)amino]phenyl]acetic acid
CID 65349861
2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
CID 120688421
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]pyridine-2-carboxylic acid
CID 63650013
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
N-[4-(bromomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212488
3-(3-phenylmethoxypropanoylamino)benzoic acid
CID 150361696
2-[3-[[5-(ethylamino)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351665
2-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]acetic acid
CID 106704428

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid (CID 65346637) is 2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)CCOCC(F)(F)F)c1.
What is the InChIKey of 2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid?
The InChIKey is ZCIVMTQKOVHFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)8-21-5-4-11(18)17-10-3-1-2-9(6-10)7-12(19)20/h1-3,6H,4-5,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid?
2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid has a molecular weight of 305.25 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 65346637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).