(E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid

C7H10F3NO2 — CID 103250333

IUPAC(E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c8-7(9,10)3-5-11-4-1-2-6(12)13/h1-2,11H,3-5H2,(H,12,13)/b2-1+
InChIKeyDJAQASGNAPTQAJ-OWOJBTEDSA-N
MW197.16 g/mol
LogP1.17
Rot. Bonds5

About (E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid

(E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid (PubChem CID 103250333) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is (E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
PubChem CID103250333
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name(E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCCC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c8-7(9,10)3-5-11-4-1-2-6(12)13/h1-2,11H,3-5H2,(H,12,13)/b2-1+
InChIKeyDJAQASGNAPTQAJ-OWOJBTEDSA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine
CID 117690592
4-Oxo-4-[(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 53785024
4-Oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid
CID 54570462
(E)-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 65537655
(2Z)-3-[(2,2,2-Trifluoroethyl)carbamoyl]prop-2-enoic acid
CID 87627185
(E)-4-oxo-4-(3,4,4-trifluorobut-3-enylamino)but-2-enoic acid
CID 88321701
(2Z)-4-aminobut-2-enoicacid,trifluoroaceticacid
CID 89487987
(E)-4-(3-fluoropropylamino)but-2-enoic acid
CID 89541884
(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
CID 130160499
4-Aminobut-2-enoic acid;2,2,2-trifluoroacetic acid
CID 162341532
4-(3-Fluoropropylamino)but-2-enoic acid
CID 173508108
(E)-4-(Methylamino)but-2-enoic acid
CID 22466739

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid (CID 103250333) is (E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid is O=C(O)/C=C/CNCCC(F)(F)F.
What is the InChIKey of (E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
The InChIKey is DJAQASGNAPTQAJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H10F3NO2/c8-7(9,10)3-5-11-4-1-2-6(12)13/h1-2,11H,3-5H2,(H,12,13)/b2-1+.
What are the key properties of (E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
(E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid has a molecular weight of 197.16 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid is sourced from PubChem (CID 103250333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).