N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide

C12H13F2N3 — CID 58601458

IUPACN'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2N3/c1-8(17(3)9(2)16-7-15)10-4-5-11(13)12(14)6-10/h4-6,8H,1-3H3/b16-9+
InChIKeyNZTVVOXAMHODHV-CXUHLZMHSA-N
MW237.25 g/mol
LogP2.86
Rot. Bonds2

About N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide

N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide (PubChem CID 58601458) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide.

Molecular Properties

Compound NameN'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide
PubChem CID58601458
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC NameN'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2N3/c1-8(17(3)9(2)16-7-15)10-4-5-11(13)12(14)6-10/h4-6,8H,1-3H3/b16-9+
InChIKeyNZTVVOXAMHODHV-CXUHLZMHSA-N
XLogP2.86
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-hexadecyl-2-methyl-4,5-dihydroimidazol-1-ium iodide
CID 145949854
1-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1H-imidazole
CID 72942199
2-Imidazoline, 1-(2-(diethylamino)ethyl)-2-methyl-5-p-tolyl-
CID 60533
N-[1-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 4637442
2-Imidazoline, 1-(3-(dimethylamino)propyl)-2-methyl-5-phenyl-
CID 60541
N,N-Dimethyl-N'-(1-methyl-2-phenylethyl)ethanimidamide
CID 3046297
N-(1-phenylethyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 2999954
N-(1-phenylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 4083354
2-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrimidine
CID 71814995
Ctk2F9789
CID 11219263
[1-[(2-Fluorophenyl)methyl]-2-pyridinylidene]cyanamide
CID 19815499
N'-tert-butyl-N,N-diethylbenzenecarboximidamide
CID 330663

Frequently Asked Questions

What is the IUPAC name of N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide?
The IUPAC name of N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide (CID 58601458) is N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide.
What is the SMILES notation for N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide?
The canonical SMILES for N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide is C/C(=N\C#N)N(C)C(C)c1ccc(F)c(F)c1.
What is the InChIKey of N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide?
The InChIKey is NZTVVOXAMHODHV-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-8(17(3)9(2)16-7-15)10-4-5-11(13)12(14)6-10/h4-6,8H,1-3H3/b16-9+.
What are the key properties of N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide?
N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide has a molecular weight of 237.25 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-N-[1-(3,4-difluorophenyl)ethyl]-N-methylethanimidamide is sourced from PubChem (CID 58601458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).