6-(trifluoromethyl)phenanthrene-3-carbonitrile

C16H8F3N — CID 623245

IUPAC6-(trifluoromethyl)phenanthrene-3-carbonitrile
SMILESN#Cc1ccc2ccc3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C16H8F3N/c17-16(18,19)13-6-5-12-4-3-11-2-1-10(9-20)7-14(11)15(12)8-13/h1-8H
InChIKeyQWXSZJXJTVKDEK-UHFFFAOYSA-N
MW271.24 g/mol
LogP4.88
Rot. Bonds

About 6-(trifluoromethyl)phenanthrene-3-carbonitrile

6-(trifluoromethyl)phenanthrene-3-carbonitrile (PubChem CID 623245) has the molecular formula C16H8F3N and a molecular weight of 271.24 g/mol. Its IUPAC name is 6-(trifluoromethyl)phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name6-(trifluoromethyl)phenanthrene-3-carbonitrile
PubChem CID623245
Molecular FormulaC16H8F3N
Molecular Weight271.24 g/mol
Exact Mass271.06
IUPAC Name6-(trifluoromethyl)phenanthrene-3-carbonitrile
SMILESN#Cc1ccc2ccc3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C16H8F3N/c17-16(18,19)13-6-5-12-4-3-11-2-1-10(9-20)7-14(11)15(12)8-13/h1-8H
InChIKeyQWXSZJXJTVKDEK-UHFFFAOYSA-N
XLogP4.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)phenanthrene-3-carbonitrile?
The IUPAC name of 6-(trifluoromethyl)phenanthrene-3-carbonitrile (CID 623245) is 6-(trifluoromethyl)phenanthrene-3-carbonitrile.
What is the SMILES notation for 6-(trifluoromethyl)phenanthrene-3-carbonitrile?
The canonical SMILES for 6-(trifluoromethyl)phenanthrene-3-carbonitrile is N#Cc1ccc2ccc3ccc(C(F)(F)F)cc3c2c1.
What is the InChIKey of 6-(trifluoromethyl)phenanthrene-3-carbonitrile?
The InChIKey is QWXSZJXJTVKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N/c17-16(18,19)13-6-5-12-4-3-11-2-1-10(9-20)7-14(11)15(12)8-13/h1-8H.
What are the key properties of 6-(trifluoromethyl)phenanthrene-3-carbonitrile?
6-(trifluoromethyl)phenanthrene-3-carbonitrile has a molecular weight of 271.24 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)phenanthrene-3-carbonitrile is sourced from PubChem (CID 623245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).