(Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine

C12H10ClF3N4 — CID 139357600

IUPAC(Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(C2=CC(F)NC=C2Cl)[nH]1)C(F)F
InChIInChI=1S/C12H10ClF3N4/c13-7-4-18-10(14)3-6(7)9-5-19-11(20-9)2-1-8(17)12(15)16/h1-5,10,12,17-18H,(H,19,20)/b2-1-,17-8-
InChIKeyZHPDECPJAOOIEB-NKLPGKPXSA-N
MW302.69 g/mol
LogP3.07
Rot. Bonds4

About (Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine

(Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine (PubChem CID 139357600) has the molecular formula C12H10ClF3N4 and a molecular weight of 302.69 g/mol. Its IUPAC name is (Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine.

Molecular Properties

Compound Name(Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine
PubChem CID139357600
Molecular FormulaC12H10ClF3N4
Molecular Weight302.69 g/mol
Exact Mass302.05
IUPAC Name(Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(C2=CC(F)NC=C2Cl)[nH]1)C(F)F
InChIInChI=1S/C12H10ClF3N4/c13-7-4-18-10(14)3-6(7)9-5-19-11(20-9)2-1-8(17)12(15)16/h1-5,10,12,17-18H,(H,19,20)/b2-1-,17-8-
InChIKeyZHPDECPJAOOIEB-NKLPGKPXSA-N
XLogP3.07
TPSA64.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine?
The IUPAC name of (Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine (CID 139357600) is (Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine.
What is the SMILES notation for (Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine?
The canonical SMILES for (Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine is [H]/N=C(/C=C\c1ncc(C2=CC(F)NC=C2Cl)[nH]1)C(F)F.
What is the InChIKey of (Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine?
The InChIKey is ZHPDECPJAOOIEB-NKLPGKPXSA-N. The full InChI is InChI=1S/C12H10ClF3N4/c13-7-4-18-10(14)3-6(7)9-5-19-11(20-9)2-1-8(17)12(15)16/h1-5,10,12,17-18H,(H,19,20)/b2-1-,17-8-.
What are the key properties of (Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine?
(Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine has a molecular weight of 302.69 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-(5-chloro-2-fluoro-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine is sourced from PubChem (CID 139357600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).