2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline

C25H18F3NO — CID 170397494

IUPAC2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1ccc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C25H18F3NO/c1-16(30-24-9-5-4-8-23(24)29)19-14-15-20(22-7-3-2-6-21(19)22)17-10-12-18(13-11-17)25(26,27)28/h2-15H,1,29H2
InChIKeyGNHYEMWGWUETGQ-UHFFFAOYSA-N
MW405.42 g/mol
LogP7.16
Rot. Bonds4

About 2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline

2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline (PubChem CID 170397494) has the molecular formula C25H18F3NO and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline.

Molecular Properties

Compound Name2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline
PubChem CID170397494
Molecular FormulaC25H18F3NO
Molecular Weight405.42 g/mol
Exact Mass405.13
IUPAC Name2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1ccc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C25H18F3NO/c1-16(30-24-9-5-4-8-23(24)29)19-14-15-20(22-7-3-2-6-21(19)22)17-10-12-18(13-11-17)25(26,27)28/h2-15H,1,29H2
InChIKeyGNHYEMWGWUETGQ-UHFFFAOYSA-N
XLogP7.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline?
The IUPAC name of 2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline (CID 170397494) is 2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline.
What is the SMILES notation for 2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline?
The canonical SMILES for 2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline is C=C(Oc1ccccc1N)c1ccc(-c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline?
The InChIKey is GNHYEMWGWUETGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO/c1-16(30-24-9-5-4-8-23(24)29)19-14-15-20(22-7-3-2-6-21(19)22)17-10-12-18(13-11-17)25(26,27)28/h2-15H,1,29H2.
What are the key properties of 2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline?
2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline has a molecular weight of 405.42 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]ethenoxy]aniline is sourced from PubChem (CID 170397494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).