3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid

C8H9F6NO2 — CID 150253742

IUPAC3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)NCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6NO2/c1-4(2-6(16)17)15-3-5(7(9,10)11)8(12,13)14/h2,5,15H,3H2,1H3,(H,16,17)
InChIKeyGACSLMHLQHCTAO-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.31
Rot. Bonds4

About 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid

3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid (PubChem CID 150253742) has the molecular formula C8H9F6NO2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid
PubChem CID150253742
Molecular FormulaC8H9F6NO2
Molecular Weight265.15 g/mol
Exact Mass265.05
IUPAC Name3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)NCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F6NO2/c1-4(2-6(16)17)15-3-5(7(9,10)11)8(12,13)14/h2,5,15H,3H2,1H3,(H,16,17)
InChIKeyGACSLMHLQHCTAO-UHFFFAOYSA-N
XLogP2.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate
CID 90037294
Ethyl 3-((3,3,3-trifluoro-2-(trifluoromethyl)propyl)amino)but-2-enoate
CID 90037296
(Z)-3-(ethylamino)-4,4,4-trifluorobut-2-enoic acid
CID 156298920
3-(Ethylamino)-4,4,4-trifluorobut-2-enoic acid
CID 174680008
3-(2,2-Difluoroethylamino)but-2-enoic acid
CID 175390128
3-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250335
3-Methyl-4-(4,4,4-trifluorobutan-2-ylamino)but-2-enoic acid
CID 105942363
3-Methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
CID 106294414
(Z)-3-(butylamino)but-2-enoic acid
CID 88923868
(Z)-3-(propylamino)but-2-enoic acid
CID 150053751
3-(Propylamino)but-2-enoic acid
CID 154053658
3-(Butylamino)but-2-enoic acid
CID 173344025

Frequently Asked Questions

What is the IUPAC name of 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid?
The IUPAC name of 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid (CID 150253742) is 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid.
What is the SMILES notation for 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid?
The canonical SMILES for 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid is CC(=CC(=O)O)NCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid?
The InChIKey is GACSLMHLQHCTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6NO2/c1-4(2-6(16)17)15-3-5(7(9,10)11)8(12,13)14/h2,5,15H,3H2,1H3,(H,16,17).
What are the key properties of 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid?
3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid has a molecular weight of 265.15 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid is sourced from PubChem (CID 150253742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).