(E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid

C14H17FN2O3 — CID 106916906

IUPAC(E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
SMILESCNC(=O)CCN(C)c1cc(F)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H17FN2O3/c1-16-13(18)5-6-17(2)12-8-10(3-4-14(19)20)7-11(15)9-12/h3-4,7-9H,5-6H2,1-2H3,(H,16,18)(H,19,20)/b4-3+
InChIKeyZZWPFATUDJEYJI-ONEGZZNKSA-N
MW280.30 g/mol
LogP1.50
Rot. Bonds6

About (E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid (PubChem CID 106916906) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is (E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
PubChem CID106916906
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
SMILESCNC(=O)CCN(C)c1cc(F)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H17FN2O3/c1-16-13(18)5-6-17(2)12-8-10(3-4-14(19)20)7-11(15)9-12/h3-4,7-9H,5-6H2,1-2H3,(H,16,18)(H,19,20)/b4-3+
InChIKeyZZWPFATUDJEYJI-ONEGZZNKSA-N
XLogP1.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid (CID 106916906) is (E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid is CNC(=O)CCN(C)c1cc(F)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is ZZWPFATUDJEYJI-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-16-13(18)5-6-17(2)12-8-10(3-4-14(19)20)7-11(15)9-12/h3-4,7-9H,5-6H2,1-2H3,(H,16,18)(H,19,20)/b4-3+.
What are the key properties of (E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 106916906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).