(Z)-4-[5-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine

C13H13ClF2N4 — CID 139358823

IUPAC(Z)-4-[5-(2-chloro-6-methyl-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(Cl)NC(C)=C2)[nH]1)C(F)F
InChIInChI=1S/C13H13ClF2N4/c1-7-4-8(5-11(14)19-7)10-6-18-12(20-10)3-2-9(17)13(15)16/h2-6,11,13,17,19H,1H3,(H,18,20)/b3-2-,17-9-
InChIKeyKBIBNBXPPUYFCC-UNLLTODYSA-N
MW298.72 g/mol
LogP3.16
Rot. Bonds4

About (Z)-4-[5-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine

(Z)-4-[5-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine (PubChem CID 139358823) has the molecular formula C13H13ClF2N4 and a molecular weight of 298.72 g/mol. Its IUPAC name is (Z)-4-[5-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine.

Molecular Properties

Compound Name(Z)-4-[5-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine
PubChem CID139358823
Molecular FormulaC13H13ClF2N4
Molecular Weight298.72 g/mol
Exact Mass298.08
IUPAC Name(Z)-4-[5-(2-chloro-6-methyl-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(Cl)NC(C)=C2)[nH]1)C(F)F
InChIInChI=1S/C13H13ClF2N4/c1-7-4-8(5-11(14)19-7)10-6-18-12(20-10)3-2-9(17)13(15)16/h2-6,11,13,17,19H,1H3,(H,18,20)/b3-2-,17-9-
InChIKeyKBIBNBXPPUYFCC-UNLLTODYSA-N
XLogP3.16
TPSA64.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine?
The IUPAC name of (Z)-4-[5-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine (CID 139358823) is (Z)-4-[5-(2-chloro-6-methyl-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-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine?
The canonical SMILES for (Z)-4-[5-(2-chloro-6-methyl-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(Cl)NC(C)=C2)[nH]1)C(F)F.
What is the InChIKey of (Z)-4-[5-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine?
The InChIKey is KBIBNBXPPUYFCC-UNLLTODYSA-N. The full InChI is InChI=1S/C13H13ClF2N4/c1-7-4-8(5-11(14)19-7)10-6-18-12(20-10)3-2-9(17)13(15)16/h2-6,11,13,17,19H,1H3,(H,18,20)/b3-2-,17-9-.
What are the key properties of (Z)-4-[5-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine?
(Z)-4-[5-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine has a molecular weight of 298.72 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-(2-chloro-6-methyl-1,2-dihydropyridin-4-yl)-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine is sourced from PubChem (CID 139358823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).