10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile

C22H12F3NO — CID 170561650

IUPAC10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile
SMILESN#Cc1c2ccccc2c(-c2ccc(OC(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C22H12F3NO/c23-22(24,25)27-15-11-9-14(10-12-15)21-18-7-3-1-5-16(18)20(13-26)17-6-2-4-8-19(17)21/h1-12H
InChIKeyCNKSHPIREOLCBU-UHFFFAOYSA-N
MW363.34 g/mol
LogP6.43
Rot. Bonds2

About 10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile

10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile (PubChem CID 170561650) has the molecular formula C22H12F3NO and a molecular weight of 363.34 g/mol. Its IUPAC name is 10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile.

Molecular Properties

Compound Name10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile
PubChem CID170561650
Molecular FormulaC22H12F3NO
Molecular Weight363.34 g/mol
Exact Mass363.09
IUPAC Name10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile
SMILESN#Cc1c2ccccc2c(-c2ccc(OC(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C22H12F3NO/c23-22(24,25)27-15-11-9-14(10-12-15)21-18-7-3-1-5-16(18)20(13-26)17-6-2-4-8-19(17)21/h1-12H
InChIKeyCNKSHPIREOLCBU-UHFFFAOYSA-N
XLogP6.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile?
The IUPAC name of 10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile (CID 170561650) is 10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile.
What is the SMILES notation for 10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile?
The canonical SMILES for 10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile is N#Cc1c2ccccc2c(-c2ccc(OC(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile?
The InChIKey is CNKSHPIREOLCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3NO/c23-22(24,25)27-15-11-9-14(10-12-15)21-18-7-3-1-5-16(18)20(13-26)17-6-2-4-8-19(17)21/h1-12H.
What are the key properties of 10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile?
10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile has a molecular weight of 363.34 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(trifluoromethoxy)phenyl]anthracene-9-carbonitrile is sourced from PubChem (CID 170561650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).