4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline

C28H18F6N2O — CID 176916153

IUPAC4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2c3ccccc3c(-c3ccc(N)cc3C(F)(F)F)c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C28H18F6N2O/c29-27(30,31)22-13-15(35)9-11-21(22)25-17-5-1-3-7-19(17)26(20-8-4-2-6-18(20)25)37-24-12-10-16(36)14-23(24)28(32,33)34/h1-14H,35-36H2
InChIKeyODGYZLYMFVPKLV-UHFFFAOYSA-N
MW512.45 g/mol
LogP8.65
Rot. Bonds3

About 4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline

4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline (PubChem CID 176916153) has the molecular formula C28H18F6N2O and a molecular weight of 512.45 g/mol. Its IUPAC name is 4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline
PubChem CID176916153
Molecular FormulaC28H18F6N2O
Molecular Weight512.45 g/mol
Exact Mass512.13
IUPAC Name4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2c3ccccc3c(-c3ccc(N)cc3C(F)(F)F)c3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C28H18F6N2O/c29-27(30,31)22-13-15(35)9-11-21(22)25-17-5-1-3-7-19(17)26(20-8-4-2-6-18(20)25)37-24-12-10-16(36)14-23(24)28(32,33)34/h1-14H,35-36H2
InChIKeyODGYZLYMFVPKLV-UHFFFAOYSA-N
XLogP8.65
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline (CID 176916153) is 4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2c3ccccc3c(-c3ccc(N)cc3C(F)(F)F)c3ccccc23)c(C(F)(F)F)c1.
What is the InChIKey of 4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline?
The InChIKey is ODGYZLYMFVPKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N2O/c29-27(30,31)22-13-15(35)9-11-21(22)25-17-5-1-3-7-19(17)26(20-8-4-2-6-18(20)25)37-24-12-10-16(36)14-23(24)28(32,33)34/h1-14H,35-36H2.
What are the key properties of 4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline?
4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline has a molecular weight of 512.45 g/mol, XLogP of 8.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[4-amino-2-(trifluoromethyl)phenoxy]anthracen-9-yl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 176916153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).