(E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid

C13H12F2N2O2 — CID 114062960

IUPAC(E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CC(F)F)c1ccc(/C=C/C(=O)O)cc1C#N
InChIInChI=1S/C13H12F2N2O2/c1-17(8-12(14)15)11-4-2-9(3-5-13(18)19)6-10(11)7-16/h2-6,12H,8H2,1H3,(H,18,19)/b5-3+
InChIKeyMNHPXJPSPJDQGN-HWKANZROSA-N
MW266.25 g/mol
LogP2.36
Rot. Bonds5

About (E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114062960) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is (E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid
PubChem CID114062960
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CC(F)F)c1ccc(/C=C/C(=O)O)cc1C#N
InChIInChI=1S/C13H12F2N2O2/c1-17(8-12(14)15)11-4-2-9(3-5-13(18)19)6-10(11)7-16/h2-6,12H,8H2,1H3,(H,18,19)/b5-3+
InChIKeyMNHPXJPSPJDQGN-HWKANZROSA-N
XLogP2.36
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.36
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-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114062944
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
(E)-3-[3-chloro-4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916927
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid
CID 114062940
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 114890044
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
(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-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid (CID 114062960) is (E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid is CN(CC(F)F)c1ccc(/C=C/C(=O)O)cc1C#N.
What is the InChIKey of (E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is MNHPXJPSPJDQGN-HWKANZROSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-17(8-12(14)15)11-4-2-9(3-5-13(18)19)6-10(11)7-16/h2-6,12H,8H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 266.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114062960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).