2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene

C8H3ClF6 — CID 61083934

IUPAC2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene
SMILESFc1cc(F)c(C(Cl)C(F)(F)F)c(F)c1
InChIInChI=1S/C8H3ClF6/c9-7(8(13,14)15)6-4(11)1-3(10)2-5(6)12/h1-2,7H
InChIKeyYQTHUDCONPESER-UHFFFAOYSA-N
MW248.55 g/mol
LogP3.95
Rot. Bonds1

About 2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene

2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene (PubChem CID 61083934) has the molecular formula C8H3ClF6 and a molecular weight of 248.55 g/mol. Its IUPAC name is 2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene
PubChem CID61083934
Molecular FormulaC8H3ClF6
Molecular Weight248.55 g/mol
Exact Mass247.98
IUPAC Name2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene
SMILESFc1cc(F)c(C(Cl)C(F)(F)F)c(F)c1
InChIInChI=1S/C8H3ClF6/c9-7(8(13,14)15)6-4(11)1-3(10)2-5(6)12/h1-2,7H
InChIKeyYQTHUDCONPESER-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloro-3,3,3-trifluoropropyl)-1,3,5-trifluorobenzene
CID 61085764
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,5-difluorophenol
CID 66511522
1-(1-chloro-2,2,2-trifluoroethyl)-4-fluorobenzene
CID 61083107
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430007
N-[2,2,2-trifluoro-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 43495790
1,3,5-trifluoro-2-(3-methylbutan-2-yl)benzene
CID 76786505
2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430505
1-(2-chloro-4,6-difluorophenyl)ethanol
CID 178189080
2-[chloro-(4-methylsulfonylphenyl)methyl]-1,3,5-trifluorobenzene
CID 61084333
1-[(1S)-2,2,2-trifluoro-1-(2,4,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171290146
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409
2-methyl-1-(2,4,6-trifluorophenyl)propan-1-amine
CID 43198662

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene?
The IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene (CID 61083934) is 2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene?
The canonical SMILES for 2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene is Fc1cc(F)c(C(Cl)C(F)(F)F)c(F)c1.
What is the InChIKey of 2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene?
The InChIKey is YQTHUDCONPESER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF6/c9-7(8(13,14)15)6-4(11)1-3(10)2-5(6)12/h1-2,7H.
What are the key properties of 2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene?
2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene has a molecular weight of 248.55 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,2,2-trifluoroethyl)-1,3,5-trifluorobenzene is sourced from PubChem (CID 61083934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).