N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline

C15H16F3NO2 — CID 62633976

IUPACN-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline
SMILESCCC(Nc1ccc(OCC(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C15H16F3NO2/c1-2-13(14-4-3-9-20-14)19-11-5-7-12(8-6-11)21-10-15(16,17)18/h3-9,13,19H,2,10H2,1H3
InChIKeyDIXFDIFUUONGRX-UHFFFAOYSA-N
MW299.29 g/mol
LogP4.78
Rot. Bonds6

About N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline

N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline (PubChem CID 62633976) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline
PubChem CID62633976
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC NameN-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline
SMILESCCC(Nc1ccc(OCC(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C15H16F3NO2/c1-2-13(14-4-3-9-20-14)19-11-5-7-12(8-6-11)21-10-15(16,17)18/h3-9,13,19H,2,10H2,1H3
InChIKeyDIXFDIFUUONGRX-UHFFFAOYSA-N
XLogP4.78
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline (CID 62633976) is N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline is CCC(Nc1ccc(OCC(F)(F)F)cc1)c1ccco1.
What is the InChIKey of N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is DIXFDIFUUONGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-2-13(14-4-3-9-20-14)19-11-5-7-12(8-6-11)21-10-15(16,17)18/h3-9,13,19H,2,10H2,1H3.
What are the key properties of N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline?
N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 299.29 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 62633976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).