1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene

C15H9ClF3NO3 — CID 67775160

IUPAC1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])/C=C/c1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H9ClF3NO3/c16-14-6-5-12(9-13(14)15(17,18)19)23-11-3-1-10(2-4-11)7-8-20(21)22/h1-9H/b8-7+
InChIKeyBPGVGBUVBDJLLM-BQYQJAHWSA-N
MW343.69 g/mol
LogP5.40
Rot. Bonds4

About 1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene

1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene (PubChem CID 67775160) has the molecular formula C15H9ClF3NO3 and a molecular weight of 343.69 g/mol. Its IUPAC name is 1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene
PubChem CID67775160
Molecular FormulaC15H9ClF3NO3
Molecular Weight343.69 g/mol
Exact Mass343.02
IUPAC Name1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])/C=C/c1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H9ClF3NO3/c16-14-6-5-12(9-13(14)15(17,18)19)23-11-3-1-10(2-4-11)7-8-20(21)22/h1-9H/b8-7+
InChIKeyBPGVGBUVBDJLLM-BQYQJAHWSA-N
XLogP5.40
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.69
LogP ≤ 55.40
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

1-(2-nitroethenyl)-4-phenoxybenzene
CID 54104165
4-[4-(bromomethyl)phenoxy]-1-chloro-2-(trifluoromethyl)benzene
CID 67775976
ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde
CID 159823535
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
CID 86666229
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanol
CID 66825529
2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene
CID 66807417
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 67776010
1-chloro-4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)benzene
CID 59627189
3-bromo-2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine
CID 58153380
4-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(methylsulfamoyl)benzamide
CID 71626628
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320
2-[4-chloro-3-(trifluoromethyl)phenoxy]-6-methyl-5-nitropyridine-3-carbonitrile
CID 66940256

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene (CID 67775160) is 1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene is O=[N+]([O-])/C=C/c1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene?
The InChIKey is BPGVGBUVBDJLLM-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H9ClF3NO3/c16-14-6-5-12(9-13(14)15(17,18)19)23-11-3-1-10(2-4-11)7-8-20(21)22/h1-9H/b8-7+.
What are the key properties of 1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene?
1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene has a molecular weight of 343.69 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[(E)-2-nitroethenyl]phenoxy]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 67775160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).