N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride

C16H17Cl2F2N3 — CID 174028301

IUPACN'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride
SMILESC=NC(Cl)=N/C(=C(\C)F)N1CCCCC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17Cl2F2N3/c1-10(19)15(22-16(18)21-2)23-8-4-3-5-14(23)11-6-7-13(20)12(17)9-11/h6-7,9,14H,2-5,8H2,1H3/b15-10-,22-16?
InChIKeyWVGHALVLXPPXDT-BMXNGJOMSA-N
MW360.24 g/mol
LogP5.46
Rot. Bonds3

About N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride

N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride (PubChem CID 174028301) has the molecular formula C16H17Cl2F2N3 and a molecular weight of 360.24 g/mol. Its IUPAC name is N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride
PubChem CID174028301
Molecular FormulaC16H17Cl2F2N3
Molecular Weight360.24 g/mol
Exact Mass359.08
IUPAC NameN'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride
SMILESC=NC(Cl)=N/C(=C(\C)F)N1CCCCC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17Cl2F2N3/c1-10(19)15(22-16(18)21-2)23-8-4-3-5-14(23)11-6-7-13(20)12(17)9-11/h6-7,9,14H,2-5,8H2,1H3/b15-10-,22-16?
InChIKeyWVGHALVLXPPXDT-BMXNGJOMSA-N
XLogP5.46
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.24
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride?
The IUPAC name of N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride (CID 174028301) is N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride.
What is the SMILES notation for N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride?
The canonical SMILES for N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride is C=NC(Cl)=N/C(=C(\C)F)N1CCCCC1c1ccc(F)c(Cl)c1.
What is the InChIKey of N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride?
The InChIKey is WVGHALVLXPPXDT-BMXNGJOMSA-N. The full InChI is InChI=1S/C16H17Cl2F2N3/c1-10(19)15(22-16(18)21-2)23-8-4-3-5-14(23)11-6-7-13(20)12(17)9-11/h6-7,9,14H,2-5,8H2,1H3/b15-10-,22-16?.
What are the key properties of N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride?
N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride has a molecular weight of 360.24 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride is sourced from PubChem (CID 174028301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).