(E)-3-(2-fluoroethylamino)prop-2-enoic acid

C5H8FNO2 — CID 130504682

IUPAC(E)-3-(2-fluoroethylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCCF
InChIInChI=1S/C5H8FNO2/c6-2-4-7-3-1-5(8)9/h1,3,7H,2,4H2,(H,8,9)/b3-1+
InChIKeyMRCGCKUXTXGULM-HNQUOIGGSA-N
MW133.12 g/mol
LogP0.14
Rot. Bonds4

About (E)-3-(2-fluoroethylamino)prop-2-enoic acid

(E)-3-(2-fluoroethylamino)prop-2-enoic acid (PubChem CID 130504682) has the molecular formula C5H8FNO2 and a molecular weight of 133.12 g/mol. Its IUPAC name is (E)-3-(2-fluoroethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-fluoroethylamino)prop-2-enoic acid
PubChem CID130504682
Molecular FormulaC5H8FNO2
Molecular Weight133.12 g/mol
Exact Mass133.05
IUPAC Name(E)-3-(2-fluoroethylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCCF
InChIInChI=1S/C5H8FNO2/c6-2-4-7-3-1-5(8)9/h1,3,7H,2,4H2,(H,8,9)/b3-1+
InChIKeyMRCGCKUXTXGULM-HNQUOIGGSA-N
XLogP0.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.12
LogP ≤ 50.14
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

3-(Cyclopropylamino)acrylic acid
CID 6278565
(E)-3-(methylamino)prop-2-enoic acid
CID 10192559
3-(Prop-2-enoylamino)prop-2-enoic acid
CID 53958477
N-ethenylacetamide;prop-2-enoic acid
CID 87974681
3-[(2,2,2-Trifluoroacetyl)amino]prop-2-enoic acid
CID 88099271
(E)-3-(3,3,3-trifluoropropylamino)prop-2-enoic acid
CID 103250356
(E)-3-(2,2-difluoroethylamino)prop-2-enoic acid
CID 103260440
(E)-3-(4,4,4-trifluorobutylamino)prop-2-enoic acid
CID 103261927
(E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid
CID 103262041
(E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid
CID 105942342
(E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoic acid
CID 106215297
(E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoic acid
CID 106294360

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluoroethylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-fluoroethylamino)prop-2-enoic acid (CID 130504682) is (E)-3-(2-fluoroethylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-fluoroethylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-fluoroethylamino)prop-2-enoic acid is O=C(O)/C=C/NCCF.
What is the InChIKey of (E)-3-(2-fluoroethylamino)prop-2-enoic acid?
The InChIKey is MRCGCKUXTXGULM-HNQUOIGGSA-N. The full InChI is InChI=1S/C5H8FNO2/c6-2-4-7-3-1-5(8)9/h1,3,7H,2,4H2,(H,8,9)/b3-1+.
What are the key properties of (E)-3-(2-fluoroethylamino)prop-2-enoic acid?
(E)-3-(2-fluoroethylamino)prop-2-enoic acid has a molecular weight of 133.12 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoroethylamino)prop-2-enoic acid is sourced from PubChem (CID 130504682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).