N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine

C17H18F3NO — CID 18618697

IUPACN-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCN(CCCc1ccccc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO/c1-21(13-5-8-14-6-3-2-4-7-14)22-16-11-9-15(10-12-16)17(18,19)20/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyJICCPMBVMIQNLJ-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.56
Rot. Bonds6

About N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine

N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 18618697) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID18618697
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC NameN-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCN(CCCc1ccccc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO/c1-21(13-5-8-14-6-3-2-4-7-14)22-16-11-9-15(10-12-16)17(18,19)20/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyJICCPMBVMIQNLJ-UHFFFAOYSA-N
XLogP4.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 18618697) is N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine is CN(CCCc1ccccc1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is JICCPMBVMIQNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-21(13-5-8-14-6-3-2-4-7-14)22-16-11-9-15(10-12-16)17(18,19)20/h2-4,6-7,9-12H,5,8,13H2,1H3.
What are the key properties of N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine?
N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 309.33 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-N-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 18618697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).