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

C15H16FNO2 — CID 43313003

IUPAC(E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESC=CCN(CC=C)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H16FNO2/c1-3-9-17(10-4-2)14-7-6-13(16)11-12(14)5-8-15(18)19/h3-8,11H,1-2,9-10H2,(H,18,19)/b8-5+
InChIKeyHODFOBMOFNRPAF-VMPITWQZSA-N
MW261.30 g/mol
LogP3.10
Rot. Bonds7

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

(E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 43313003) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is (E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid
PubChem CID43313003
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name(E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid
SMILESC=CCN(CC=C)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H16FNO2/c1-3-9-17(10-4-2)14-7-6-13(16)11-12(14)5-8-15(18)19/h3-8,11H,1-2,9-10H2,(H,18,19)/b8-5+
InChIKeyHODFOBMOFNRPAF-VMPITWQZSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid (CID 43313003) is (E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid is C=CCN(CC=C)c1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is HODFOBMOFNRPAF-VMPITWQZSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-3-9-17(10-4-2)14-7-6-13(16)11-12(14)5-8-15(18)19/h3-8,11H,1-2,9-10H2,(H,18,19)/b8-5+.
What are the key properties of (E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 261.30 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 43313003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).