N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride

C11H13ClF2N2 — CID 72942295

IUPACN-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride
SMILESFC(F)/C(Cl)=N/CCNCc1ccccc1
InChIInChI=1S/C11H13ClF2N2/c12-10(11(13)14)16-7-6-15-8-9-4-2-1-3-5-9/h1-5,11,15H,6-8H2/b16-10-
InChIKeyPWHFJEGOKGKMBU-YBEGLDIGSA-N
MW246.69 g/mol
LogP2.68
Rot. Bonds6

About N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride

N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride (PubChem CID 72942295) has the molecular formula C11H13ClF2N2 and a molecular weight of 246.69 g/mol. Its IUPAC name is N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride.

Molecular Properties

Compound NameN-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride
PubChem CID72942295
Molecular FormulaC11H13ClF2N2
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC NameN-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride
SMILESFC(F)/C(Cl)=N/CCNCc1ccccc1
InChIInChI=1S/C11H13ClF2N2/c12-10(11(13)14)16-7-6-15-8-9-4-2-1-3-5-9/h1-5,11,15H,6-8H2/b16-10-
InChIKeyPWHFJEGOKGKMBU-YBEGLDIGSA-N
XLogP2.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[N-[2-(benzylamino)ethyl]-C-methylcarbonimidoyl]phenol
CID 136688295
(2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide
CID 177482510
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
(2S)-N-benzyl-2-(18F)fluoro-3-phenylpropan-1-amine
CID 177481068
(benzylamino)methanethiol
CID 88942779
N-benzyl-1-phenylmethanamine;dichlorotitanium
CID 174633271
N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine
CID 114782953
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N-benzyl-2-(3-chlorophenyl)ethanamine
CID 39349071
(2S,3S)-5-(benzylamino)pentane-1,2,3-triol
CID 22804690

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride?
The IUPAC name of N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride (CID 72942295) is N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride.
What is the SMILES notation for N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride?
The canonical SMILES for N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride is FC(F)/C(Cl)=N/CCNCc1ccccc1.
What is the InChIKey of N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride?
The InChIKey is PWHFJEGOKGKMBU-YBEGLDIGSA-N. The full InChI is InChI=1S/C11H13ClF2N2/c12-10(11(13)14)16-7-6-15-8-9-4-2-1-3-5-9/h1-5,11,15H,6-8H2/b16-10-.
What are the key properties of N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride?
N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride has a molecular weight of 246.69 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride is sourced from PubChem (CID 72942295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).