N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine

C32H32F3NO3 — CID 166525657

IUPACN-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C32H32F3NO3/c1-22-25(15-10-16-27(22)23-11-6-4-7-12-23)21-39-26-17-30(37-2)28(31(18-26)38-3)20-36-29(19-32(33,34)35)24-13-8-5-9-14-24/h4-18,29,36H,19-21H2,1-3H3
InChIKeyZKLILDSIXGZOPM-UHFFFAOYSA-N
MW535.61 g/mol
LogP8.04
Rot. Bonds11

About N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine

N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine (PubChem CID 166525657) has the molecular formula C32H32F3NO3 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine
PubChem CID166525657
Molecular FormulaC32H32F3NO3
Molecular Weight535.61 g/mol
Exact Mass535.23
IUPAC NameN-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine
SMILESCOc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C32H32F3NO3/c1-22-25(15-10-16-27(22)23-11-6-4-7-12-23)21-39-26-17-30(37-2)28(31(18-26)38-3)20-36-29(19-32(33,34)35)24-13-8-5-9-14-24/h4-18,29,36H,19-21H2,1-3H3
InChIKeyZKLILDSIXGZOPM-UHFFFAOYSA-N
XLogP8.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine?
The IUPAC name of N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine (CID 166525657) is N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine.
What is the SMILES notation for N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine?
The canonical SMILES for N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine is COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC(CC(F)(F)F)c1ccccc1.
What is the InChIKey of N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine?
The InChIKey is ZKLILDSIXGZOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3NO3/c1-22-25(15-10-16-27(22)23-11-6-4-7-12-23)21-39-26-17-30(37-2)28(31(18-26)38-3)20-36-29(19-32(33,34)35)24-13-8-5-9-14-24/h4-18,29,36H,19-21H2,1-3H3.
What are the key properties of N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine?
N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine has a molecular weight of 535.61 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine is sourced from PubChem (CID 166525657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).