2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene

C9H3Cl2F7 — CID 3055113

IUPAC2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(F)(F)C(F)(F)Cl)c(Cl)c1
InChIInChI=1S/C9H3Cl2F7/c10-6-3-4(8(14,15)16)1-2-5(6)7(12,13)9(11,17)18/h1-3H
InChIKeyRPLAIIXJNIVGAE-UHFFFAOYSA-N
MW315.02 g/mol
LogP5.28
Rot. Bonds2

About 2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene

2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene (PubChem CID 3055113) has the molecular formula C9H3Cl2F7 and a molecular weight of 315.02 g/mol. Its IUPAC name is 2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene
PubChem CID3055113
Molecular FormulaC9H3Cl2F7
Molecular Weight315.02 g/mol
Exact Mass313.95
IUPAC Name2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(F)(F)C(F)(F)Cl)c(Cl)c1
InChIInChI=1S/C9H3Cl2F7/c10-6-3-4(8(14,15)16)1-2-5(6)7(12,13)9(11,17)18/h1-3H
InChIKeyRPLAIIXJNIVGAE-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.02
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene (CID 3055113) is 2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(C(F)(F)C(F)(F)Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene?
The InChIKey is RPLAIIXJNIVGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2F7/c10-6-3-4(8(14,15)16)1-2-5(6)7(12,13)9(11,17)18/h1-3H.
What are the key properties of 2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene?
2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene has a molecular weight of 315.02 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 3055113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).