N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide

C11H11ClFN3 — CID 134109387

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H11ClFN3/c1-8(15-7-14)16(2)6-9-3-4-10(12)11(13)5-9/h3-5H,6H2,1-2H3/b15-8+
InChIKeyCHIDHHHMWMRAHU-OVCLIPMQSA-N
MW239.68 g/mol
LogP2.81
Rot. Bonds2

About N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide

N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide (PubChem CID 134109387) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide
PubChem CID134109387
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H11ClFN3/c1-8(15-7-14)16(2)6-9-3-4-10(12)11(13)5-9/h3-5H,6H2,1-2H3/b15-8+
InChIKeyCHIDHHHMWMRAHU-OVCLIPMQSA-N
XLogP2.81
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.81
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

acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
CID 172777210
6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyridine-3-carbonitrile
CID 133431107
1-(4-chloro-3-fluorophenyl)-N-methoxy-N-methylmethanamine
CID 131177038
1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide
CID 115172325
N-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxy-N,4-dimethylpentanamide
CID 75482755
N'-[(4-chloro-3-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62680595
3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 120873782
N-[(4-chloro-3-fluorophenyl)methyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 118740695
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049314
2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide
CID 107881670
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551400

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide (CID 134109387) is N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide is C/C(=N\C#N)N(C)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide?
The InChIKey is CHIDHHHMWMRAHU-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H11ClFN3/c1-8(15-7-14)16(2)6-9-3-4-10(12)11(13)5-9/h3-5H,6H2,1-2H3/b15-8+.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide?
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide has a molecular weight of 239.68 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyano-N-methylethanimidamide is sourced from PubChem (CID 134109387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).