3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid

C13H12F3NO2 — CID 79788692

IUPAC3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid
SMILESCC(NCC#Cc1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-12(11(18)19,13(14,15)16)17-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,17H,9H2,1H3,(H,18,19)
InChIKeyROSBSNMKBFWBBE-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.03
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid (PubChem CID 79788692) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid
PubChem CID79788692
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid
SMILESCC(NCC#Cc1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-12(11(18)19,13(14,15)16)17-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,17H,9H2,1H3,(H,18,19)
InChIKeyROSBSNMKBFWBBE-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(3-phenylprop-2-ynylamino)pentanoic acid
CID 62338853
2-methyl-2-(3-phenylprop-2-ynylamino)butan-1-ol
CID 64549964
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306
2-methyl-2-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 81222643
3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 79790952
2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
CID 114899644
3-cyclopentyl-N-(3-phenylprop-2-ynyl)propanamide
CID 56807333
N-(3-phenylprop-2-ynyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51332685
2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
CID 102014487
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
3,3,3-trifluoro-2-methyl-2-[(4-methylphenyl)methylamino]propanoic acid
CID 79789915

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid (CID 79788692) is 3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid is CC(NCC#Cc1ccccc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid?
The InChIKey is ROSBSNMKBFWBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-12(11(18)19,13(14,15)16)17-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,17H,9H2,1H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid has a molecular weight of 271.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid is sourced from PubChem (CID 79788692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).