3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline

C17H18F3NO — CID 69041924

IUPAC3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline
SMILESCOc1cccc(NCCCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H18F3NO/c1-22-16-6-2-5-15(12-16)21-11-3-4-13-7-9-14(10-8-13)17(18,19)20/h2,5-10,12,21H,3-4,11H2,1H3
InChIKeyNGRHMWCNFSGPKZ-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.76
Rot. Bonds6

About 3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline

3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline (PubChem CID 69041924) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline.

Molecular Properties

Compound Name3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline
PubChem CID69041924
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline
SMILESCOc1cccc(NCCCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H18F3NO/c1-22-16-6-2-5-15(12-16)21-11-3-4-13-7-9-14(10-8-13)17(18,19)20/h2,5-10,12,21H,3-4,11H2,1H3
InChIKeyNGRHMWCNFSGPKZ-UHFFFAOYSA-N
XLogP4.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline?
The IUPAC name of 3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline (CID 69041924) is 3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline.
What is the SMILES notation for 3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline?
The canonical SMILES for 3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline is COc1cccc(NCCCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline?
The InChIKey is NGRHMWCNFSGPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-22-16-6-2-5-15(12-16)21-11-3-4-13-7-9-14(10-8-13)17(18,19)20/h2,5-10,12,21H,3-4,11H2,1H3.
What are the key properties of 3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline?
3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline has a molecular weight of 309.33 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline is sourced from PubChem (CID 69041924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).