N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide

C14H18ClF2N5 — CID 145179780

IUPACN'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
SMILESNC(=N\Cc1cccc(Cl)c1)/N=C(\N)N1CCC(F)(F)CC1
InChIInChI=1S/C14H18ClF2N5/c15-11-3-1-2-10(8-11)9-20-12(18)21-13(19)22-6-4-14(16,17)5-7-22/h1-3,8H,4-7,9H2,(H4,18,19,20,21)
InChIKeyUXRFIFFMCSUCGJ-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.20
Rot. Bonds2

About N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide

N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide (PubChem CID 145179780) has the molecular formula C14H18ClF2N5 and a molecular weight of 329.78 g/mol. Its IUPAC name is N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
PubChem CID145179780
Molecular FormulaC14H18ClF2N5
Molecular Weight329.78 g/mol
Exact Mass329.12
IUPAC NameN'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
SMILESNC(=N\Cc1cccc(Cl)c1)/N=C(\N)N1CCC(F)(F)CC1
InChIInChI=1S/C14H18ClF2N5/c15-11-3-1-2-10(8-11)9-20-12(18)21-13(19)22-6-4-14(16,17)5-7-22/h1-3,8H,4-7,9H2,(H4,18,19,20,21)
InChIKeyUXRFIFFMCSUCGJ-UHFFFAOYSA-N
XLogP2.20
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide?
The IUPAC name of N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide (CID 145179780) is N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide?
The canonical SMILES for N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide is NC(=N\Cc1cccc(Cl)c1)/N=C(\N)N1CCC(F)(F)CC1.
What is the InChIKey of N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide?
The InChIKey is UXRFIFFMCSUCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2N5/c15-11-3-1-2-10(8-11)9-20-12(18)21-13(19)22-6-4-14(16,17)5-7-22/h1-3,8H,4-7,9H2,(H4,18,19,20,21).
What are the key properties of N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide?
N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide has a molecular weight of 329.78 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide is sourced from PubChem (CID 145179780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).