3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide

C14H14F5N3O — CID 177032982

IUPAC3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide
SMILESC/C(N)=C(C(/C)=N/CC(F)(F)F)\c1ccc(F)c(C(N)=O)c1F
InChIInChI=1S/C14H14F5N3O/c1-6(20)10(7(2)22-5-14(17,18)19)8-3-4-9(15)11(12(8)16)13(21)23/h3-4H,5,20H2,1-2H3,(H2,21,23)/b10-6+,22-7+
InChIKeyHRKRAFPAKGENBV-SIGVMNMTSA-N
MW335.28 g/mol
LogP2.78
Rot. Bonds4

About 3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide

3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide (PubChem CID 177032982) has the molecular formula C14H14F5N3O and a molecular weight of 335.28 g/mol. Its IUPAC name is 3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide
PubChem CID177032982
Molecular FormulaC14H14F5N3O
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide
SMILESC/C(N)=C(C(/C)=N/CC(F)(F)F)\c1ccc(F)c(C(N)=O)c1F
InChIInChI=1S/C14H14F5N3O/c1-6(20)10(7(2)22-5-14(17,18)19)8-3-4-9(15)11(12(8)16)13(21)23/h3-4H,5,20H2,1-2H3,(H2,21,23)/b10-6+,22-7+
InChIKeyHRKRAFPAKGENBV-SIGVMNMTSA-N
XLogP2.78
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide?
The IUPAC name of 3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide (CID 177032982) is 3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide?
The canonical SMILES for 3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide is C/C(N)=C(C(/C)=N/CC(F)(F)F)\c1ccc(F)c(C(N)=O)c1F.
What is the InChIKey of 3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide?
The InChIKey is HRKRAFPAKGENBV-SIGVMNMTSA-N. The full InChI is InChI=1S/C14H14F5N3O/c1-6(20)10(7(2)22-5-14(17,18)19)8-3-4-9(15)11(12(8)16)13(21)23/h3-4H,5,20H2,1-2H3,(H2,21,23)/b10-6+,22-7+.
What are the key properties of 3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide?
3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide has a molecular weight of 335.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-amino-4-(2,2,2-trifluoroethylimino)pent-2-en-3-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 177032982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).