(Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide

C14H21FN2O — CID 174074266

IUPAC(Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide
SMILESC/C=C(C=N/C(F)=C(\C)CC)/C(=C/CC)C(N)=O
InChIInChI=1S/C14H21FN2O/c1-5-8-12(14(16)18)11(7-3)9-17-13(15)10(4)6-2/h7-9H,5-6H2,1-4H3,(H2,16,18)/b11-7+,12-8-,13-10+,17-9?
InChIKeyHVMLUNUICWKCQU-NWDFQSQGSA-N
MW252.33 g/mol
LogP3.44
Rot. Bonds6

About (Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide

(Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide (PubChem CID 174074266) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is (Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide.

Molecular Properties

Compound Name(Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide
PubChem CID174074266
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name(Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide
SMILESC/C=C(C=N/C(F)=C(\C)CC)/C(=C/CC)C(N)=O
InChIInChI=1S/C14H21FN2O/c1-5-8-12(14(16)18)11(7-3)9-17-13(15)10(4)6-2/h7-9H,5-6H2,1-4H3,(H2,16,18)/b11-7+,12-8-,13-10+,17-9?
InChIKeyHVMLUNUICWKCQU-NWDFQSQGSA-N
XLogP3.44
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide?
The IUPAC name of (Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide (CID 174074266) is (Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide.
What is the SMILES notation for (Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide?
The canonical SMILES for (Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide is C/C=C(C=N/C(F)=C(\C)CC)/C(=C/CC)C(N)=O.
What is the InChIKey of (Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide?
The InChIKey is HVMLUNUICWKCQU-NWDFQSQGSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-5-8-12(14(16)18)11(7-3)9-17-13(15)10(4)6-2/h7-9H,5-6H2,1-4H3,(H2,16,18)/b11-7+,12-8-,13-10+,17-9?.
What are the key properties of (Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide?
(Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide has a molecular weight of 252.33 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(Z)-1-[(Z)-1-fluoro-2-methylbut-1-enyl]iminobut-2-en-2-yl]pent-2-enamide is sourced from PubChem (CID 174074266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).