(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid

C11H12FNO2 — CID 103244297

IUPAC(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid
SMILESCC(N/C=C/C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO2/c1-8(13-7-6-11(14)15)9-2-4-10(12)5-3-9/h2-8,13H,1H3,(H,14,15)/b7-6+
InChIKeyROZWPCGALSCBGK-VOTSOKGWSA-N
MW209.22 g/mol
LogP2.07
Rot. Bonds4

About (E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid

(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid (PubChem CID 103244297) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid
PubChem CID103244297
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid
SMILESCC(N/C=C/C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO2/c1-8(13-7-6-11(14)15)9-2-4-10(12)5-3-9/h2-8,13H,1H3,(H,14,15)/b7-6+
InChIKeyROZWPCGALSCBGK-VOTSOKGWSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.07
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

methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate
CID 103257163
(E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid
CID 103257209
(E)-3-[1-(4-cyanophenyl)ethylamino]prop-2-enoic acid
CID 103240204
(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one
CID 51387354
(E)-3-(4-fluoroanilino)prop-2-enoic acid
CID 103234514
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid
CID 54867660
5-[1-(4-fluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662109
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
(Z)-4-[1-(4-fluorophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103244269
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 81349591

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid (CID 103244297) is (E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid is CC(N/C=C/C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid?
The InChIKey is ROZWPCGALSCBGK-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-8(13-7-6-11(14)15)9-2-4-10(12)5-3-9/h2-8,13H,1H3,(H,14,15)/b7-6+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid?
(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid has a molecular weight of 209.22 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid is sourced from PubChem (CID 103244297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).