bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene

C8H5BrClF3OZn — CID 146001700

IUPACbromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene
SMILES[CH2-]c1ccc(OC(F)(F)F)c(Cl)c1.[Zn+]Br
InChIInChI=1S/C8H5ClF3O.BrH.Zn/c1-5-2-3-7(6(9)4-5)13-8(10,11)12;;/h2-4H,1H2;1H;/q-1;;+2/p-1
InChIKeyIETMVFMRNUXYHB-UHFFFAOYSA-M
MW354.87 g/mol
LogP4.26
Rot. Bonds1

About bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene

bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene (PubChem CID 146001700) has the molecular formula C8H5BrClF3OZn and a molecular weight of 354.87 g/mol. Its IUPAC name is bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Namebromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene
PubChem CID146001700
Molecular FormulaC8H5BrClF3OZn
Molecular Weight354.87 g/mol
Exact Mass351.85
IUPAC Namebromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene
SMILES[CH2-]c1ccc(OC(F)(F)F)c(Cl)c1.[Zn+]Br
InChIInChI=1S/C8H5ClF3O.BrH.Zn/c1-5-2-3-7(6(9)4-5)13-8(10,11)12;;/h2-4H,1H2;1H;/q-1;;+2/p-1
InChIKeyIETMVFMRNUXYHB-UHFFFAOYSA-M
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene
CID 44627771
1-bromo-2,4-dichloro-5-(trifluoromethoxy)benzene
CID 53217040
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 123919378
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171263526
3-chloro-N-ethyl-4-(trifluoromethoxy)aniline;hydrochloride
CID 142726739
1-chloro-5-fluoro-4-iodo-2-(trifluoromethoxy)benzene
CID 171002131
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312474
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311761
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227788

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene?
The IUPAC name of bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene (CID 146001700) is bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene.
What is the SMILES notation for bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene?
The canonical SMILES for bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene is [CH2-]c1ccc(OC(F)(F)F)c(Cl)c1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene?
The InChIKey is IETMVFMRNUXYHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5ClF3O.BrH.Zn/c1-5-2-3-7(6(9)4-5)13-8(10,11)12;;/h2-4H,1H2;1H;/q-1;;+2/p-1.
What are the key properties of bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene?
bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene has a molecular weight of 354.87 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 146001700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).