4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline

C26H20F6N2O2 — CID 155688787

IUPAC4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline
SMILESNc1ccc(OC2=CCC(c3ccc(Oc4ccc(N)cc4C(F)(F)F)cc3)C=C2)c(C(F)(F)F)c1
InChIInChI=1S/C26H20F6N2O2/c27-25(28,29)21-13-17(33)5-11-23(21)35-19-7-1-15(2-8-19)16-3-9-20(10-4-16)36-24-12-6-18(34)14-22(24)26(30,31)32/h1-3,5-14,16H,4,33-34H2
InChIKeyCDJJHNDBTDTPQL-UHFFFAOYSA-N
MW506.45 g/mol
LogP7.69
Rot. Bonds5

About 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline

4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline (PubChem CID 155688787) has the molecular formula C26H20F6N2O2 and a molecular weight of 506.45 g/mol. Its IUPAC name is 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline
PubChem CID155688787
Molecular FormulaC26H20F6N2O2
Molecular Weight506.45 g/mol
Exact Mass506.14
IUPAC Name4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline
SMILESNc1ccc(OC2=CCC(c3ccc(Oc4ccc(N)cc4C(F)(F)F)cc3)C=C2)c(C(F)(F)F)c1
InChIInChI=1S/C26H20F6N2O2/c27-25(28,29)21-13-17(33)5-11-23(21)35-19-7-1-15(2-8-19)16-3-9-20(10-4-16)36-24-12-6-18(34)14-22(24)26(30,31)32/h1-3,5-14,16H,4,33-34H2
InChIKeyCDJJHNDBTDTPQL-UHFFFAOYSA-N
XLogP7.69
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline (CID 155688787) is 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline is Nc1ccc(OC2=CCC(c3ccc(Oc4ccc(N)cc4C(F)(F)F)cc3)C=C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline?
The InChIKey is CDJJHNDBTDTPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O2/c27-25(28,29)21-13-17(33)5-11-23(21)35-19-7-1-15(2-8-19)16-3-9-20(10-4-16)36-24-12-6-18(34)14-22(24)26(30,31)32/h1-3,5-14,16H,4,33-34H2.
What are the key properties of 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline?
4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline has a molecular weight of 506.45 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]cyclohexa-1,5-dien-1-yl]oxy-3-(trifluoromethyl)aniline is sourced from PubChem (CID 155688787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).