N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide

C15H9BrClF5N2O — CID 169369356

IUPACN'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1cc(Oc2c(F)cc(C(F)(F)F)cc2F)ccc1Br
InChIInChI=1S/C15H9BrClF5N2O/c16-9-2-1-8(5-12(9)24-13(23)6-17)25-14-10(18)3-7(4-11(14)19)15(20,21)22/h1-5H,6H2,(H2,23,24)
InChIKeyUQDYMNSNRZCSCI-UHFFFAOYSA-N
MW443.60 g/mol
LogP5.77
Rot. Bonds4

About N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide

N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide (PubChem CID 169369356) has the molecular formula C15H9BrClF5N2O and a molecular weight of 443.60 g/mol. Its IUPAC name is N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide
PubChem CID169369356
Molecular FormulaC15H9BrClF5N2O
Molecular Weight443.60 g/mol
Exact Mass441.95
IUPAC NameN'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1cc(Oc2c(F)cc(C(F)(F)F)cc2F)ccc1Br
InChIInChI=1S/C15H9BrClF5N2O/c16-9-2-1-8(5-12(9)24-13(23)6-17)25-14-10(18)3-7(4-11(14)19)15(20,21)22/h1-5H,6H2,(H2,23,24)
InChIKeyUQDYMNSNRZCSCI-UHFFFAOYSA-N
XLogP5.77
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 55.77
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

2-chloro-N'-[2-fluoro-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169365215
[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate
CID 169368794
2-chloro-N'-[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]ethanimidamide
CID 169367038
N'-[3,5-bis(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169369581
(1Z)-2-amino-N-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979975
N'-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169364970
2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168610416
2-chloro-N'-[2-methoxy-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169369585
2-chloro-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169366975
N'-(2-bromo-4-tert-butyl-6-fluorophenyl)-2-chloroethanimidamide
CID 169367535
2-chloro-N'-[2-(sulfanylmethyl)-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169368162
2-(2-bromo-6-fluorophenoxy)-1,3-difluoro-5-(trifluoromethyl)benzene
CID 169337204

Frequently Asked Questions

What is the IUPAC name of N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide (CID 169369356) is N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide is N/C(CCl)=N/c1cc(Oc2c(F)cc(C(F)(F)F)cc2F)ccc1Br.
What is the InChIKey of N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide?
The InChIKey is UQDYMNSNRZCSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClF5N2O/c16-9-2-1-8(5-12(9)24-13(23)6-17)25-14-10(18)3-7(4-11(14)19)15(20,21)22/h1-5H,6H2,(H2,23,24).
What are the key properties of N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide?
N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide has a molecular weight of 443.60 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169369356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).