(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid

C13H10FN3O2 — CID 43313046

IUPAC(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESN#CCN(CC#N)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C13H10FN3O2/c14-11-2-3-12(17(7-5-15)8-6-16)10(9-11)1-4-13(18)19/h1-4,9H,7-8H2,(H,18,19)/b4-1+
InChIKeyPNOCTDIGLQOTAK-DAFODLJHSA-N
MW259.24 g/mol
LogP1.78
Rot. Bonds5

About (E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 43313046) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is (E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid
PubChem CID43313046
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESN#CCN(CC#N)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C13H10FN3O2/c14-11-2-3-12(17(7-5-15)8-6-16)10(9-11)1-4-13(18)19/h1-4,9H,7-8H2,(H,18,19)/b4-1+
InChIKeyPNOCTDIGLQOTAK-DAFODLJHSA-N
XLogP1.78
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55039098
(E)-3-[2-[bis(cyanomethyl)amino]-4-bromophenyl]prop-2-enoic acid
CID 43364791
2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
CID 43312964
(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 107400021
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313075
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
2-[N-(cyanomethyl)-4-fluoro-2-[(1S)-1-hydroxyethyl]anilino]acetonitrile
CID 78939218
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid (CID 43313046) is (E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid is N#CCN(CC#N)c1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is PNOCTDIGLQOTAK-DAFODLJHSA-N. The full InChI is InChI=1S/C13H10FN3O2/c14-11-2-3-12(17(7-5-15)8-6-16)10(9-11)1-4-13(18)19/h1-4,9H,7-8H2,(H,18,19)/b4-1+.
What are the key properties of (E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 259.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[bis(cyanomethyl)amino]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 43313046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).