N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid

C25H28F3NO4S — CID 12807419

IUPACN,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid
SMILESCN(C)CCC(Oc1ccccc1C(F)(F)F)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H20F3NO.C7H8O3S/c1-22(2)13-12-16(14-8-4-3-5-9-14)23-17-11-7-6-10-15(17)18(19,20)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-11,16H,12-13H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyNVUUVJFCKFQQDW-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.02
Rot. Bonds7

About N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid

N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid (PubChem CID 12807419) has the molecular formula C25H28F3NO4S and a molecular weight of 495.56 g/mol. Its IUPAC name is N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid
PubChem CID12807419
Molecular FormulaC25H28F3NO4S
Molecular Weight495.56 g/mol
Exact Mass495.17
IUPAC NameN,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid
SMILESCN(C)CCC(Oc1ccccc1C(F)(F)F)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H20F3NO.C7H8O3S/c1-22(2)13-12-16(14-8-4-3-5-9-14)23-17-11-7-6-10-15(17)18(19,20)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-11,16H,12-13H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyNVUUVJFCKFQQDW-UHFFFAOYSA-N
XLogP6.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid?
The IUPAC name of N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid (CID 12807419) is N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid is CN(C)CCC(Oc1ccccc1C(F)(F)F)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid?
The InChIKey is NVUUVJFCKFQQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO.C7H8O3S/c1-22(2)13-12-16(14-8-4-3-5-9-14)23-17-11-7-6-10-15(17)18(19,20)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-11,16H,12-13H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid?
N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid has a molecular weight of 495.56 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-phenyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 12807419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).