1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene

C8H4Cl3F3 — CID 123950202

IUPAC1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene
SMILESFC(F)(F)Cc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C8H4Cl3F3/c9-5-1-4(3-8(12,13)14)2-6(10)7(5)11/h1-2H,3H2
InChIKeyZWJBVBBIDVTVAR-UHFFFAOYSA-N
MW263.47 g/mol
LogP4.75
Rot. Bonds1

About 1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene

1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene (PubChem CID 123950202) has the molecular formula C8H4Cl3F3 and a molecular weight of 263.47 g/mol. Its IUPAC name is 1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene
PubChem CID123950202
Molecular FormulaC8H4Cl3F3
Molecular Weight263.47 g/mol
Exact Mass261.93
IUPAC Name1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene
SMILESFC(F)(F)Cc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C8H4Cl3F3/c9-5-1-4(3-8(12,13)14)2-6(10)7(5)11/h1-2H,3H2
InChIKeyZWJBVBBIDVTVAR-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Pcb 126
CID 63090
3,3',4,4',5,5'-Hexachlorobiphenyl
CID 36231
Benzene, 1,2-dichloro-4-methyl-
CID 7256
3,4-Dichlorobenzotrifluoride
CID 9481
3,4,4',5-Tetrachlorobiphenyl
CID 51043
2,3',4,4',5',6-Hexachlorobiphenyl
CID 63078
3,3',4,5,5'-Pentachlorobiphenyl
CID 63085
3,3',4-Trichlorobiphenyl
CID 37806
3,4,4'-Trichlorobiphenyl
CID 38039
2,3,4-Trichlorobiphenyl
CID 41541
3,4,5-Trichlorobiphenyl
CID 63099
3,3',4,5-Tetrachlorobiphenyl
CID 63101

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene?
The IUPAC name of 1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene (CID 123950202) is 1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for 1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene?
The canonical SMILES for 1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene is FC(F)(F)Cc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene?
The InChIKey is ZWJBVBBIDVTVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3F3/c9-5-1-4(3-8(12,13)14)2-6(10)7(5)11/h1-2H,3H2.
What are the key properties of 1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene?
1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene has a molecular weight of 263.47 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 123950202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).