1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene

C15H8BrClF3NO3 — CID 154280488

IUPAC1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1c(C=CBr)cccc1Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8BrClF3NO3/c16-7-6-9-2-1-3-13(14(9)21(22)23)24-12-5-4-10(8-11(12)17)15(18,19)20/h1-8H
InChIKeyZTIICCJFZCMMTF-UHFFFAOYSA-N
MW422.58 g/mol
LogP6.42
Rot. Bonds4

About 1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene

1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene (PubChem CID 154280488) has the molecular formula C15H8BrClF3NO3 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene
PubChem CID154280488
Molecular FormulaC15H8BrClF3NO3
Molecular Weight422.58 g/mol
Exact Mass420.93
IUPAC Name1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1c(C=CBr)cccc1Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H8BrClF3NO3/c16-7-6-9-2-1-3-13(14(9)21(22)23)24-12-5-4-10(8-11(12)17)15(18,19)20/h1-8H
InChIKeyZTIICCJFZCMMTF-UHFFFAOYSA-N
XLogP6.42
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 162325333
CID 162325333
2-[2-chloro-4-(trifluoromethyl)phenoxy]benzonitrile
CID 83409482
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
1-(2-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665251
1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-N-phenylmethanimine
CID 154395079
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde
CID 123447828
3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
CID 63090546
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
CID 19932401
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
CID 88688505
CID 88688505

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene?
The IUPAC name of 1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene (CID 154280488) is 1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene?
The canonical SMILES for 1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene is O=[N+]([O-])c1c(C=CBr)cccc1Oc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene?
The InChIKey is ZTIICCJFZCMMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClF3NO3/c16-7-6-9-2-1-3-13(14(9)21(22)23)24-12-5-4-10(8-11(12)17)15(18,19)20/h1-8H.
What are the key properties of 1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene?
1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene has a molecular weight of 422.58 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethenyl)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzene is sourced from PubChem (CID 154280488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).