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

C31H22F3NO — CID 170397504

IUPAC2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12
InChIInChI=1S/C31H22F3NO/c1-20(36-30-9-5-4-8-29(30)35)25-18-19-26(28-7-3-2-6-27(25)28)23-12-10-21(11-13-23)22-14-16-24(17-15-22)31(32,33)34/h2-19H,1,35H2
InChIKeyPBGYAKMIPZPNMF-UHFFFAOYSA-N
MW481.52 g/mol
LogP8.82
Rot. Bonds5

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

2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline (PubChem CID 170397504) has the molecular formula C31H22F3NO and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline.

Molecular Properties

Compound Name2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline
PubChem CID170397504
Molecular FormulaC31H22F3NO
Molecular Weight481.52 g/mol
Exact Mass481.17
IUPAC Name2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12
InChIInChI=1S/C31H22F3NO/c1-20(36-30-9-5-4-8-29(30)35)25-18-19-26(28-7-3-2-6-27(25)28)23-12-10-21(11-13-23)22-14-16-24(17-15-22)31(32,33)34/h2-19H,1,35H2
InChIKeyPBGYAKMIPZPNMF-UHFFFAOYSA-N
XLogP8.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 58.82
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-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
The IUPAC name of 2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline (CID 170397504) is 2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline.
What is the SMILES notation for 2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
The canonical SMILES for 2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline is C=C(Oc1ccccc1N)c1ccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
The InChIKey is PBGYAKMIPZPNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3NO/c1-20(36-30-9-5-4-8-29(30)35)25-18-19-26(28-7-3-2-6-27(25)28)23-12-10-21(11-13-23)22-14-16-24(17-15-22)31(32,33)34/h2-19H,1,35H2.
What are the key properties of 2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline has a molecular weight of 481.52 g/mol, XLogP of 8.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline is sourced from PubChem (CID 170397504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).