cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane

C13H20F6 — CID 174147993

IUPACcis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane
SMILESCC[C@@H]1C(C(C)(C)C)[C@H](C)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6/c1-6-8-9(10(3,4)5)7(2)11(8,12(14,15)16)13(17,18)19/h7-9H,6H2,1-5H3/t7-,8+,9?/m0/s1
InChIKeySFRQNCTVILHEHT-ZQTLJVIJSA-N
MW290.29 g/mol
LogP5.44
Rot. Bonds1

About cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane

cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane (PubChem CID 174147993) has the molecular formula C13H20F6 and a molecular weight of 290.29 g/mol. Its IUPAC name is cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane.

Molecular Properties

Compound Namecis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane
PubChem CID174147993
Molecular FormulaC13H20F6
Molecular Weight290.29 g/mol
Exact Mass290.15
IUPAC Namecis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane
SMILESCC[C@@H]1C(C(C)(C)C)[C@H](C)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H20F6/c1-6-8-9(10(3,4)5)7(2)11(8,12(14,15)16)13(17,18)19/h7-9H,6H2,1-5H3/t7-,8+,9?/m0/s1
InChIKeySFRQNCTVILHEHT-ZQTLJVIJSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.29
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane?
The IUPAC name of cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane (CID 174147993) is cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane.
What is the SMILES notation for cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane?
The canonical SMILES for cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane is CC[C@@H]1C(C(C)(C)C)[C@H](C)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane?
The InChIKey is SFRQNCTVILHEHT-ZQTLJVIJSA-N. The full InChI is InChI=1S/C13H20F6/c1-6-8-9(10(3,4)5)7(2)11(8,12(14,15)16)13(17,18)19/h7-9H,6H2,1-5H3/t7-,8+,9?/m0/s1.
What are the key properties of cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane?
cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane has a molecular weight of 290.29 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-3-tert-butyl-2-ethyl-4-methyl-1,1-bis(trifluoromethyl)cyclobutane is sourced from PubChem (CID 174147993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).