N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine

C21H24F3NO2 — CID 57211679

IUPACN-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine
SMILESCC=C(NOCCCC)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H24F3NO2/c1-3-5-13-27-25-20(4-2)17-9-11-19(12-10-17)26-15-16-7-6-8-18(14-16)21(22,23)24/h4,6-12,14,25H,3,5,13,15H2,1-2H3
InChIKeyPIQMMYOZGJRWKS-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.97
Rot. Bonds9

About N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine

N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine (PubChem CID 57211679) has the molecular formula C21H24F3NO2 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine.

Molecular Properties

Compound NameN-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine
PubChem CID57211679
Molecular FormulaC21H24F3NO2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC NameN-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine
SMILESCC=C(NOCCCC)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H24F3NO2/c1-3-5-13-27-25-20(4-2)17-9-11-19(12-10-17)26-15-16-7-6-8-18(14-16)21(22,23)24/h4,6-12,14,25H,3,5,13,15H2,1-2H3
InChIKeyPIQMMYOZGJRWKS-UHFFFAOYSA-N
XLogP5.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine?
The IUPAC name of N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine (CID 57211679) is N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine.
What is the SMILES notation for N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine?
The canonical SMILES for N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine is CC=C(NOCCCC)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine?
The InChIKey is PIQMMYOZGJRWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO2/c1-3-5-13-27-25-20(4-2)17-9-11-19(12-10-17)26-15-16-7-6-8-18(14-16)21(22,23)24/h4,6-12,14,25H,3,5,13,15H2,1-2H3.
What are the key properties of N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine?
N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine has a molecular weight of 379.42 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-1-amine is sourced from PubChem (CID 57211679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).