2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid

C15H18F3NO3 — CID 122589831

IUPAC2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid
SMILESNc1cccc(C(CC(F)(F)F)C(=O)O)c1C1CCOCC1
InChIInChI=1S/C15H18F3NO3/c16-15(17,18)8-11(14(20)21)10-2-1-3-12(19)13(10)9-4-6-22-7-5-9/h1-3,9,11H,4-8,19H2,(H,20,21)
InChIKeyOCBLKPGGTOZZBF-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.28
Rot. Bonds4

About 2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid

2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid (PubChem CID 122589831) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid
PubChem CID122589831
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid
SMILESNc1cccc(C(CC(F)(F)F)C(=O)O)c1C1CCOCC1
InChIInChI=1S/C15H18F3NO3/c16-15(17,18)8-11(14(20)21)10-2-1-3-12(19)13(10)9-4-6-22-7-5-9/h1-3,9,11H,4-8,19H2,(H,20,21)
InChIKeyOCBLKPGGTOZZBF-UHFFFAOYSA-N
XLogP3.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(3-Aminophenyl)propanoic acid hydrochloride
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Benzeneacetic acid, 3-amino-2-methyl-, methyl ester
CID 67613932
Ethyl 2-(3-aminophenyl)propanoate
CID 54475761
Benzidin-Eisessig
CID 129635464
5-Amino-2-fluorophenylacetic acid
CID 2737688
Methyl 2-(3-amino-2-fluoro-6-phenylphenyl)acetate
CID 11139810
2-(5-Amino-2-fluorophenyl)propionic acid
CID 13388011
(4-Amino-2-trifluoromethyl-phenyl)-acetic acid
CID 18794322
2-(3-Amino-2-fluorophenyl)propanoic acid
CID 20154036

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid (CID 122589831) is 2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid is Nc1cccc(C(CC(F)(F)F)C(=O)O)c1C1CCOCC1.
What is the InChIKey of 2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is OCBLKPGGTOZZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c16-15(17,18)8-11(14(20)21)10-2-1-3-12(19)13(10)9-4-6-22-7-5-9/h1-3,9,11H,4-8,19H2,(H,20,21).
What are the key properties of 2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid?
2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 317.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-(oxan-4-yl)phenyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 122589831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).