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

C9H7BrClF3N2O — CID 169369701

IUPACN'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C9H7BrClF3N2O/c10-5-1-2-6(16-8(15)4-11)7(3-5)17-9(12,13)14/h1-3H,4H2,(H2,15,16)
InChIKeyLBJHUOWKPHBMGI-UHFFFAOYSA-N
MW331.52 g/mol
LogP3.58
Rot. Bonds3

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

N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide (PubChem CID 169369701) has the molecular formula C9H7BrClF3N2O and a molecular weight of 331.52 g/mol. Its IUPAC name is N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
PubChem CID169369701
Molecular FormulaC9H7BrClF3N2O
Molecular Weight331.52 g/mol
Exact Mass329.94
IUPAC NameN'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C9H7BrClF3N2O/c10-5-1-2-6(16-8(15)4-11)7(3-5)17-9(12,13)14/h1-3H,4H2,(H2,15,16)
InChIKeyLBJHUOWKPHBMGI-UHFFFAOYSA-N
XLogP3.58
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.58
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]ethanimidamide
CID 103193628
N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169366176
2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
CID 169369851
2-chloro-N'-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanimidamide
CID 169367084
N'-(5-bromo-2-methylphenyl)-2-chloroethanimidamide
CID 169369563
N'-(5-bromo-2-hydroxyphenyl)-2-chloroethanimidamide
CID 169365135
N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169366114
N'-(4-bromo-2-cyanophenyl)-2-chloroethanimidamide
CID 169369696
1-azido-4-bromo-2-(trifluoromethoxy)benzene
CID 150673449
N'-[5-bromo-2-(dimethylamino)phenyl]-2-chloroethanimidamide
CID 169365907
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
CID 72699152
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711

Frequently Asked Questions

What is the IUPAC name of N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide (CID 169369701) is N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide is N/C(CCl)=N/c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide?
The InChIKey is LBJHUOWKPHBMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3N2O/c10-5-1-2-6(16-8(15)4-11)7(3-5)17-9(12,13)14/h1-3H,4H2,(H2,15,16).
What are the key properties of N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide?
N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide has a molecular weight of 331.52 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-bromo-2-(trifluoromethoxy)phenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169369701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).