N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide

C12H12BrF2N3 — CID 142827744

IUPACN-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)C(C)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H12BrF2N3/c1-7(18(3)8(2)17-6-16)9-4-12(15)10(13)5-11(9)14/h4-5,7H,1-3H3/b17-8+
InChIKeyHZIPJTSQBQHCDT-CAOOACKPSA-N
MW316.15 g/mol
LogP3.62
Rot. Bonds2

About N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide

N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide (PubChem CID 142827744) has the molecular formula C12H12BrF2N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide.

Molecular Properties

Compound NameN-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide
PubChem CID142827744
Molecular FormulaC12H12BrF2N3
Molecular Weight316.15 g/mol
Exact Mass315.02
IUPAC NameN-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide
SMILESC/C(=N\C#N)N(C)C(C)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H12BrF2N3/c1-7(18(3)8(2)17-6-16)9-4-12(15)10(13)5-11(9)14/h4-5,7H,1-3H3/b17-8+
InChIKeyHZIPJTSQBQHCDT-CAOOACKPSA-N
XLogP3.62
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide?
The IUPAC name of N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide (CID 142827744) is N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide.
What is the SMILES notation for N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide?
The canonical SMILES for N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide is C/C(=N\C#N)N(C)C(C)c1cc(F)c(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide?
The InChIKey is HZIPJTSQBQHCDT-CAOOACKPSA-N. The full InChI is InChI=1S/C12H12BrF2N3/c1-7(18(3)8(2)17-6-16)9-4-12(15)10(13)5-11(9)14/h4-5,7H,1-3H3/b17-8+.
What are the key properties of N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide?
N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide has a molecular weight of 316.15 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2,5-difluorophenyl)ethyl]-N'-cyano-N-methylethanimidamide is sourced from PubChem (CID 142827744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).