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

C22H21F6NO2 — CID 10195042

IUPAC3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine
SMILESCON=C1CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C22H21F6NO2/c1-14(15-8-17(21(23,24)25)10-18(9-15)22(26,27)28)31-13-20(11-19(12-20)29-30-2)16-6-4-3-5-7-16/h3-10,14H,11-13H2,1-2H3/b29-19-/t14-,20?/m1/s1
InChIKeyMBTRJEXIDISUFT-YAVNRCACSA-N
MW445.40 g/mol
LogP6.54
Rot. Bonds6

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

3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine (PubChem CID 10195042) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine.

Molecular Properties

Compound Name3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine
PubChem CID10195042
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine
SMILESCON=C1CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C22H21F6NO2/c1-14(15-8-17(21(23,24)25)10-18(9-15)22(26,27)28)31-13-20(11-19(12-20)29-30-2)16-6-4-3-5-7-16/h3-10,14H,11-13H2,1-2H3/b29-19-/t14-,20?/m1/s1
InChIKeyMBTRJEXIDISUFT-YAVNRCACSA-N
XLogP6.54
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine?
The IUPAC name of 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine (CID 10195042) is 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine.
What is the SMILES notation for 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine?
The canonical SMILES for 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine is CON=C1CC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.
What is the InChIKey of 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine?
The InChIKey is MBTRJEXIDISUFT-YAVNRCACSA-N. The full InChI is InChI=1S/C22H21F6NO2/c1-14(15-8-17(21(23,24)25)10-18(9-15)22(26,27)28)31-13-20(11-19(12-20)29-30-2)16-6-4-3-5-7-16/h3-10,14H,11-13H2,1-2H3/b29-19-/t14-,20?/m1/s1.
What are the key properties of 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine?
3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine has a molecular weight of 445.40 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methoxy-3-phenylcyclobutan-1-imine is sourced from PubChem (CID 10195042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).