(2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide

C11H8ClF2N3O — CID 177336286

IUPAC(2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide
SMILESC=C/C(C(=O)Nc1cnc(Cl)c(F)c1)=C(/F)N=C
InChIInChI=1S/C11H8ClF2N3O/c1-3-7(10(14)15-2)11(18)17-6-4-8(13)9(12)16-5-6/h3-5H,1-2H2,(H,17,18)/b10-7+
InChIKeyPHZVRKMACVAOPI-JXMROGBWSA-N
MW271.65 g/mol
LogP2.88
Rot. Bonds4

About (2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide

(2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide (PubChem CID 177336286) has the molecular formula C11H8ClF2N3O and a molecular weight of 271.65 g/mol. Its IUPAC name is (2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide.

Molecular Properties

Compound Name(2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide
PubChem CID177336286
Molecular FormulaC11H8ClF2N3O
Molecular Weight271.65 g/mol
Exact Mass271.03
IUPAC Name(2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide
SMILESC=C/C(C(=O)Nc1cnc(Cl)c(F)c1)=C(/F)N=C
InChIInChI=1S/C11H8ClF2N3O/c1-3-7(10(14)15-2)11(18)17-6-4-8(13)9(12)16-5-6/h3-5H,1-2H2,(H,17,18)/b10-7+
InChIKeyPHZVRKMACVAOPI-JXMROGBWSA-N
XLogP2.88
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.65
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide?
The IUPAC name of (2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide (CID 177336286) is (2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide.
What is the SMILES notation for (2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide?
The canonical SMILES for (2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide is C=C/C(C(=O)Nc1cnc(Cl)c(F)c1)=C(/F)N=C.
What is the InChIKey of (2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide?
The InChIKey is PHZVRKMACVAOPI-JXMROGBWSA-N. The full InChI is InChI=1S/C11H8ClF2N3O/c1-3-7(10(14)15-2)11(18)17-6-4-8(13)9(12)16-5-6/h3-5H,1-2H2,(H,17,18)/b10-7+.
What are the key properties of (2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide?
(2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide has a molecular weight of 271.65 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(6-chloro-5-fluoro-3-pyridinyl)-2-[fluoro-(methylideneamino)methylidene]but-3-enamide is sourced from PubChem (CID 177336286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).