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

C28H27F6NO — CID 10128366

IUPACN-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine
SMILESC[C@@H](OCC1(c2ccccc2)CC(NCc2ccccc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F6NO/c1-19(21-12-23(27(29,30)31)14-24(13-21)28(32,33)34)36-18-26(22-10-6-3-7-11-22)15-25(16-26)35-17-20-8-4-2-5-9-20/h2-14,19,25,35H,15-18H2,1H3/t19-,25?,26?/m1/s1
InChIKeyQHCKTDLGDHQAID-ILPVEIHGSA-N
MW507.52 g/mol
LogP7.69
Rot. Bonds8

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

N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine (PubChem CID 10128366) has the molecular formula C28H27F6NO and a molecular weight of 507.52 g/mol. Its IUPAC name is N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine
PubChem CID10128366
Molecular FormulaC28H27F6NO
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC NameN-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine
SMILESC[C@@H](OCC1(c2ccccc2)CC(NCc2ccccc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F6NO/c1-19(21-12-23(27(29,30)31)14-24(13-21)28(32,33)34)36-18-26(22-10-6-3-7-11-22)15-25(16-26)35-17-20-8-4-2-5-9-20/h2-14,19,25,35H,15-18H2,1H3/t19-,25?,26?/m1/s1
InChIKeyQHCKTDLGDHQAID-ILPVEIHGSA-N
XLogP7.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine?
The IUPAC name of N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine (CID 10128366) is N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine.
What is the SMILES notation for N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine?
The canonical SMILES for N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine is C[C@@H](OCC1(c2ccccc2)CC(NCc2ccccc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine?
The InChIKey is QHCKTDLGDHQAID-ILPVEIHGSA-N. The full InChI is InChI=1S/C28H27F6NO/c1-19(21-12-23(27(29,30)31)14-24(13-21)28(32,33)34)36-18-26(22-10-6-3-7-11-22)15-25(16-26)35-17-20-8-4-2-5-9-20/h2-14,19,25,35H,15-18H2,1H3/t19-,25?,26?/m1/s1.
What are the key properties of N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine?
N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine has a molecular weight of 507.52 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-amine is sourced from PubChem (CID 10128366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).