4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene

C9H5F7 — CID 21036142

IUPAC4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene
SMILESFCC(F)(F)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C9H5F7/c10-4-8(12,13)6-2-1-5(11)3-7(6)9(14,15)16/h1-3H,4H2
InChIKeyXXZSERPJTQYNKL-UHFFFAOYSA-N
MW246.12 g/mol
LogP3.91
Rot. Bonds2

About 4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene

4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene (PubChem CID 21036142) has the molecular formula C9H5F7 and a molecular weight of 246.12 g/mol. Its IUPAC name is 4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene
PubChem CID21036142
Molecular FormulaC9H5F7
Molecular Weight246.12 g/mol
Exact Mass246.03
IUPAC Name4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene
SMILESFCC(F)(F)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C9H5F7/c10-4-8(12,13)6-2-1-5(11)3-7(6)9(14,15)16/h1-3H,4H2
InChIKeyXXZSERPJTQYNKL-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

O-Xylene
CID 7237
Indene
CID 7219
2-Methylstyrene
CID 11904
1,2-Diethylbenzene
CID 8657
1-Methyl-2-propylbenzene
CID 14091
1-Ethyl-2-Methylbenzene
CID 11903
(Trifluoromethyl)benzene
CID 7368
p-Fluorotoluene
CID 9603
m-Fluorotoluene
CID 9606
2-Fluorotoluene
CID 7241
1,2-Dihydronaphthalene
CID 9938
1-Fluoronaphthalene
CID 9450

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene (CID 21036142) is 4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene is FCC(F)(F)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene?
The InChIKey is XXZSERPJTQYNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F7/c10-4-8(12,13)6-2-1-5(11)3-7(6)9(14,15)16/h1-3H,4H2.
What are the key properties of 4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene?
4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene has a molecular weight of 246.12 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 21036142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).