N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide

C19H20F4N2O — CID 123363860

IUPACN-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide
SMILESCC=CC(=C(C=CCCC)C(=O)/N=C(\N)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H20F4N2O/c1-3-5-6-8-15(16(7-4-2)19(21,22)23)18(26)25-17(24)13-9-11-14(20)12-10-13/h4,6-12H,3,5H2,1-2H3,(H2,24,25,26)
InChIKeyLAFISWUVIGWQDV-UHFFFAOYSA-N
MW368.37 g/mol
LogP4.85
Rot. Bonds6

About N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide

N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide (PubChem CID 123363860) has the molecular formula C19H20F4N2O and a molecular weight of 368.37 g/mol. Its IUPAC name is N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide.

Molecular Properties

Compound NameN-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide
PubChem CID123363860
Molecular FormulaC19H20F4N2O
Molecular Weight368.37 g/mol
Exact Mass368.15
IUPAC NameN-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide
SMILESCC=CC(=C(C=CCCC)C(=O)/N=C(\N)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H20F4N2O/c1-3-5-6-8-15(16(7-4-2)19(21,22)23)18(26)25-17(24)13-9-11-14(20)12-10-13/h4,6-12H,3,5H2,1-2H3,(H2,24,25,26)
InChIKeyLAFISWUVIGWQDV-UHFFFAOYSA-N
XLogP4.85
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide?
The IUPAC name of N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide (CID 123363860) is N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide.
What is the SMILES notation for N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide?
The canonical SMILES for N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide is CC=CC(=C(C=CCCC)C(=O)/N=C(\N)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide?
The InChIKey is LAFISWUVIGWQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O/c1-3-5-6-8-15(16(7-4-2)19(21,22)23)18(26)25-17(24)13-9-11-14(20)12-10-13/h4,6-12H,3,5H2,1-2H3,(H2,24,25,26).
What are the key properties of N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide?
N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide has a molecular weight of 368.37 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-fluorophenyl)methylidene]-2-(1,1,1-trifluoropent-3-en-2-ylidene)hept-3-enamide is sourced from PubChem (CID 123363860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).