1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene

C15H18F6 — CID 134492440

IUPAC1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCC(C)(CC)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F6/c1-4-13(3,5-2)9-10-6-11(14(16,17)18)8-12(7-10)15(19,20)21/h6-8H,4-5,9H2,1-3H3
InChIKeyWSLIBZOBLZBPQD-UHFFFAOYSA-N
MW312.30 g/mol
LogP6.09
Rot. Bonds4

About 1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene

1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 134492440) has the molecular formula C15H18F6 and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID134492440
Molecular FormulaC15H18F6
Molecular Weight312.30 g/mol
Exact Mass312.13
IUPAC Name1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene
SMILESCCC(C)(CC)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F6/c1-4-13(3,5-2)9-10-6-11(14(16,17)18)8-12(7-10)15(19,20)21/h6-8H,4-5,9H2,1-3H3
InChIKeyWSLIBZOBLZBPQD-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene (CID 134492440) is 1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene is CCC(C)(CC)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is WSLIBZOBLZBPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6/c1-4-13(3,5-2)9-10-6-11(14(16,17)18)8-12(7-10)15(19,20)21/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene?
1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 312.30 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 134492440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).