(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid

C14H19FN2O2 — CID 55226773

IUPAC(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
SMILESCN(C)CCN(C)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-16(2)8-9-17(3)13-6-4-11(10-12(13)15)5-7-14(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)/b7-5+
InChIKeyUQLFRARREBSRQT-FNORWQNLSA-N
MW266.32 g/mol
LogP1.92
Rot. Bonds6

About (E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 55226773) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is (E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
PubChem CID55226773
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
SMILESCN(C)CCN(C)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H19FN2O2/c1-16(2)8-9-17(3)13-6-4-11(10-12(13)15)5-7-14(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)/b7-5+
InChIKeyUQLFRARREBSRQT-FNORWQNLSA-N
XLogP1.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
CID 112662454
(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 114265161
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
CID 63695246
(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529793
3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
CID 76930880
(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663960
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76993769
3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 76906813

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid (CID 55226773) is (E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid is CN(C)CCN(C)c1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is UQLFRARREBSRQT-FNORWQNLSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-16(2)8-9-17(3)13-6-4-11(10-12(13)15)5-7-14(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)/b7-5+.
What are the key properties of (E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 55226773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).