(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide

C13H10F2N2O — CID 51117477

IUPAC(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C\c1cc(F)ccc1F
InChIInChI=1S/C13H10F2N2O/c1-2-5-17-13(18)10(8-16)6-9-7-11(14)3-4-12(9)15/h2-4,6-7H,1,5H2,(H,17,18)/b10-6-
InChIKeyPCTUJNUYNARFAF-POHAHGRESA-N
MW248.23 g/mol
LogP2.17
Rot. Bonds4

About (Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide

(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide (PubChem CID 51117477) has the molecular formula C13H10F2N2O and a molecular weight of 248.23 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide
PubChem CID51117477
Molecular FormulaC13H10F2N2O
Molecular Weight248.23 g/mol
Exact Mass248.08
IUPAC Name(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C\c1cc(F)ccc1F
InChIInChI=1S/C13H10F2N2O/c1-2-5-17-13(18)10(8-16)6-9-7-11(14)3-4-12(9)15/h2-4,6-7H,1,5H2,(H,17,18)/b10-6-
InChIKeyPCTUJNUYNARFAF-POHAHGRESA-N
XLogP2.17
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7948177
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
CID 47241354
N'-(2,5-difluorophenyl)-N-prop-2-enyloxamide
CID 7585077
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(E)-2-cyano-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2688672
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(E)-2-cyano-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542437

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide (CID 51117477) is (Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C\c1cc(F)ccc1F.
What is the InChIKey of (Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide?
The InChIKey is PCTUJNUYNARFAF-POHAHGRESA-N. The full InChI is InChI=1S/C13H10F2N2O/c1-2-5-17-13(18)10(8-16)6-9-7-11(14)3-4-12(9)15/h2-4,6-7H,1,5H2,(H,17,18)/b10-6-.
What are the key properties of (Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide?
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 248.23 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 51117477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).