3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid

C10H11F3N2O3 — CID 114242256

IUPAC3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid
SMILESNCC(Nc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C10H11F3N2O3/c11-10(12,13)18-7-3-1-6(2-4-7)15-8(5-14)9(16)17/h1-4,8,15H,5,14H2,(H,16,17)
InChIKeyDEHFTALUQDSMDF-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.41
Rot. Bonds5

About 3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid

3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid (PubChem CID 114242256) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is 3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid
PubChem CID114242256
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Name3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid
SMILESNCC(Nc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C10H11F3N2O3/c11-10(12,13)18-7-3-1-6(2-4-7)15-8(5-14)9(16)17/h1-4,8,15H,5,14H2,(H,16,17)
InChIKeyDEHFTALUQDSMDF-UHFFFAOYSA-N
XLogP1.41
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
CID 65333064
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
3-amino-2-(3,5-difluoroanilino)propanoic acid
CID 130492143
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
(2R)-2,3,3,3-tetrafluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2316804
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid?
The IUPAC name of 3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid (CID 114242256) is 3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid.
What is the SMILES notation for 3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid?
The canonical SMILES for 3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid is NCC(Nc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid?
The InChIKey is DEHFTALUQDSMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c11-10(12,13)18-7-3-1-6(2-4-7)15-8(5-14)9(16)17/h1-4,8,15H,5,14H2,(H,16,17).
What are the key properties of 3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid?
3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid has a molecular weight of 264.20 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid is sourced from PubChem (CID 114242256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).