3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid

C5H6F3NO2 — CID 173259330

IUPAC3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(N)C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c1-2(4(10)11)3(9)5(6,7)8/h9H2,1H3,(H,10,11)
InChIKeyZHZIOKIICRBRTK-UHFFFAOYSA-N
MW169.10 g/mol
LogP0.87
Rot. Bonds1

About 3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid

3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid (PubChem CID 173259330) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid
PubChem CID173259330
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Name3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(N)C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c1-2(4(10)11)3(9)5(6,7)8/h9H2,1H3,(H,10,11)
InChIKeyZHZIOKIICRBRTK-UHFFFAOYSA-N
XLogP0.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 50.87
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

3-Amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 53406004
(Z)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 87831468
(Z)-3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid
CID 88162470
(E)-3-amino-2,4,4-trifluorobut-2-enoic acid
CID 88370041
(Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoic acid
CID 134410433
(Z)-4,4,4-trifluoro-2-methyl-3-(methylamino)but-2-enoic acid
CID 142607413
3-Amino-2,4,4-trifluorobut-2-enoic acid
CID 173324803
(E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 87831469
(E)-3-amino-2-(trifluoromethyl)but-2-enoate
CID 157656435
(E)-3-amino-2-(trifluoromethyl)but-2-enoic acid
CID 157656436
3-Amino-2-methylbut-2-enoic acid
CID 6713463
(Z)-3-amino-2-methylbut-2-enoic acid
CID 20205550

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The IUPAC name of 3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid (CID 173259330) is 3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The canonical SMILES for 3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid is CC(C(=O)O)=C(N)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The InChIKey is ZHZIOKIICRBRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO2/c1-2(4(10)11)3(9)5(6,7)8/h9H2,1H3,(H,10,11).
What are the key properties of 3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid?
3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid has a molecular weight of 169.10 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-2-methylbut-2-enoic acid is sourced from PubChem (CID 173259330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).