N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide

C9H8BrClF2N2O — CID 169366176

IUPACN'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C9H8BrClF2N2O/c10-5-1-2-6(15-8(14)4-11)7(3-5)16-9(12)13/h1-3,9H,4H2,(H2,14,15)
InChIKeyMNKFSMJFSPPNLF-UHFFFAOYSA-N
MW313.53 g/mol
LogP3.28
Rot. Bonds4

About N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide

N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide (PubChem CID 169366176) has the molecular formula C9H8BrClF2N2O and a molecular weight of 313.53 g/mol. Its IUPAC name is N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide
PubChem CID169366176
Molecular FormulaC9H8BrClF2N2O
Molecular Weight313.53 g/mol
Exact Mass311.95
IUPAC NameN'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C9H8BrClF2N2O/c10-5-1-2-6(15-8(14)4-11)7(3-5)16-9(12)13/h1-3,9H,4H2,(H2,14,15)
InChIKeyMNKFSMJFSPPNLF-UHFFFAOYSA-N
XLogP3.28
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169369701
N'-(5-bromo-2-hydroxyphenyl)-2-chloroethanimidamide
CID 169365135
N'-[3-bromo-2-(difluoromethoxy)-5-fluorophenyl]-2-chloroethanimidamide
CID 169366376
N'-(5-bromo-2-methylphenyl)-2-chloroethanimidamide
CID 169369563
2-chloro-N'-[2-(difluoromethoxy)-5-nitrophenyl]ethanimidamide
CID 169366177
2-chloro-N'-[4-(difluoromethoxy)-3-ethoxyphenyl]ethanimidamide
CID 169367630
N'-(2-bromo-4-propan-2-ylphenyl)-2-chloroethanimidamide
CID 169365341
methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169361269
N'-[5-bromo-2-(dimethylamino)phenyl]-2-chloroethanimidamide
CID 169365907
4-bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712
N'-(2-bromo-4-ethylphenyl)-2-chloroethanimidamide
CID 169365471
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 110930479

Frequently Asked Questions

What is the IUPAC name of N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide (CID 169366176) is N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide is N/C(CCl)=N/c1ccc(Br)cc1OC(F)F.
What is the InChIKey of N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide?
The InChIKey is MNKFSMJFSPPNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF2N2O/c10-5-1-2-6(15-8(14)4-11)7(3-5)16-9(12)13/h1-3,9H,4H2,(H2,14,15).
What are the key properties of N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide?
N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide has a molecular weight of 313.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169366176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).