3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one

C21H18F6O2 — CID 10237920

IUPAC3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one
SMILESC[C@@H](OCC1(c2ccccc2)CC(=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6O2/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)29-12-19(10-18(28)11-19)15-5-3-2-4-6-15/h2-9,13H,10-12H2,1H3/t13-/m1/s1
InChIKeyRSABPPVRUPFDEN-CYBMUJFWSA-N
MW416.36 g/mol
LogP6.10
Rot. Bonds5

About 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one

3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one (PubChem CID 10237920) has the molecular formula C21H18F6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one.

Molecular Properties

Compound Name3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one
PubChem CID10237920
Molecular FormulaC21H18F6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one
SMILESC[C@@H](OCC1(c2ccccc2)CC(=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6O2/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)29-12-19(10-18(28)11-19)15-5-3-2-4-6-15/h2-9,13H,10-12H2,1H3/t13-/m1/s1
InChIKeyRSABPPVRUPFDEN-CYBMUJFWSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one?
The IUPAC name of 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one (CID 10237920) is 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one.
What is the SMILES notation for 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one?
The canonical SMILES for 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one is C[C@@H](OCC1(c2ccccc2)CC(=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one?
The InChIKey is RSABPPVRUPFDEN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18F6O2/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)29-12-19(10-18(28)11-19)15-5-3-2-4-6-15/h2-9,13H,10-12H2,1H3/t13-/m1/s1.
What are the key properties of 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one?
3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one has a molecular weight of 416.36 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-one is sourced from PubChem (CID 10237920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).