2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline

C37H26F3NO — CID 170397616

IUPAC2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1ccc(-c2cccc(-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)c2)c2ccccc12
InChIInChI=1S/C37H26F3NO/c1-24(42-36-15-5-4-14-35(36)41)31-20-21-32(34-13-3-2-12-33(31)34)29-10-6-8-27(22-29)25-16-18-26(19-17-25)28-9-7-11-30(23-28)37(38,39)40/h2-23H,1,41H2
InChIKeyYVFQUTDZFAGDMH-UHFFFAOYSA-N
MW557.62 g/mol
LogP10.49
Rot. Bonds6

About 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline

2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline (PubChem CID 170397616) has the molecular formula C37H26F3NO and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline.

Molecular Properties

Compound Name2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline
PubChem CID170397616
Molecular FormulaC37H26F3NO
Molecular Weight557.62 g/mol
Exact Mass557.20
IUPAC Name2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1ccc(-c2cccc(-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)c2)c2ccccc12
InChIInChI=1S/C37H26F3NO/c1-24(42-36-15-5-4-14-35(36)41)31-20-21-32(34-13-3-2-12-33(31)34)29-10-6-8-27(22-29)25-16-18-26(19-17-25)28-9-7-11-30(23-28)37(38,39)40/h2-23H,1,41H2
InChIKeyYVFQUTDZFAGDMH-UHFFFAOYSA-N
XLogP10.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 510.49
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'}

Analyze 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
The IUPAC name of 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline (CID 170397616) is 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline.
What is the SMILES notation for 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
The canonical SMILES for 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline is C=C(Oc1ccccc1N)c1ccc(-c2cccc(-c3ccc(-c4cccc(C(F)(F)F)c4)cc3)c2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
The InChIKey is YVFQUTDZFAGDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F3NO/c1-24(42-36-15-5-4-14-35(36)41)31-20-21-32(34-13-3-2-12-33(31)34)29-10-6-8-27(22-29)25-16-18-26(19-17-25)28-9-7-11-30(23-28)37(38,39)40/h2-23H,1,41H2.
What are the key properties of 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline?
2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline has a molecular weight of 557.62 g/mol, XLogP of 10.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-1-yl]ethenoxy]aniline is sourced from PubChem (CID 170397616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).