ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene

C12H17F3O — CID 142106522

IUPACethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene
SMILESCC.CCOc1c(F)c(C)c(C)c(F)c1F
InChIInChI=1S/C10H11F3O.C2H6/c1-4-14-10-8(12)6(3)5(2)7(11)9(10)13;1-2/h4H2,1-3H3;1-2H3
InChIKeyVPTNXVPMQDDWSC-UHFFFAOYSA-N
MW234.26 g/mol
LogP4.15
Rot. Bonds2

About ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene

ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene (PubChem CID 142106522) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene.

Molecular Properties

Compound Nameethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene
PubChem CID142106522
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Nameethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene
SMILESCC.CCOc1c(F)c(C)c(C)c(F)c1F
InChIInChI=1S/C10H11F3O.C2H6/c1-4-14-10-8(12)6(3)5(2)7(11)9(10)13;1-2/h4H2,1-3H3;1-2H3
InChIKeyVPTNXVPMQDDWSC-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene?
The IUPAC name of ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene (CID 142106522) is ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene.
What is the SMILES notation for ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene?
The canonical SMILES for ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene is CC.CCOc1c(F)c(C)c(C)c(F)c1F.
What is the InChIKey of ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene?
The InChIKey is VPTNXVPMQDDWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O.C2H6/c1-4-14-10-8(12)6(3)5(2)7(11)9(10)13;1-2/h4H2,1-3H3;1-2H3.
What are the key properties of ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene?
ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene has a molecular weight of 234.26 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene is sourced from PubChem (CID 142106522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).