1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene

C18H17F5O — CID 166959832

IUPAC1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene
SMILESCc1cc(F)c(Oc2cc(C(C)(C)F)cc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C18H17F5O/c1-10-5-15(19)16(6-11(10)2)24-14-8-12(17(3,4)20)7-13(9-14)18(21,22)23/h5-9H,1-4H3
InChIKeyNOBJEPLYJDHDIL-UHFFFAOYSA-N
MW344.32 g/mol
LogP6.46
Rot. Bonds3

About 1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene

1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene (PubChem CID 166959832) has the molecular formula C18H17F5O and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene
PubChem CID166959832
Molecular FormulaC18H17F5O
Molecular Weight344.32 g/mol
Exact Mass344.12
IUPAC Name1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene
SMILESCc1cc(F)c(Oc2cc(C(C)(C)F)cc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C18H17F5O/c1-10-5-15(19)16(6-11(10)2)24-14-8-12(17(3,4)20)7-13(9-14)18(21,22)23/h5-9H,1-4H3
InChIKeyNOBJEPLYJDHDIL-UHFFFAOYSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.32
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene?
The IUPAC name of 1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene (CID 166959832) is 1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene.
What is the SMILES notation for 1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene?
The canonical SMILES for 1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene is Cc1cc(F)c(Oc2cc(C(C)(C)F)cc(C(F)(F)F)c2)cc1C.
What is the InChIKey of 1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene?
The InChIKey is NOBJEPLYJDHDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5O/c1-10-5-15(19)16(6-11(10)2)24-14-8-12(17(3,4)20)7-13(9-14)18(21,22)23/h5-9H,1-4H3.
What are the key properties of 1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene?
1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene has a molecular weight of 344.32 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenoxy]-4,5-dimethylbenzene is sourced from PubChem (CID 166959832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).