2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one

C22H21F6NO2 — CID 46886034

IUPAC2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one
SMILESCCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C22H21F6NO2/c1-2-3-4-7-12-29-18-11-10-14(20(31,21(23,24)25)22(26,27)28)13-17(18)15-8-5-6-9-16(15)19(29)30/h5-6,8-11,13,31H,2-4,7,12H2,1H3
InChIKeyWPXRSSQLGMFIPI-UHFFFAOYSA-N
MW445.40 g/mol
LogP6.05
Rot. Bonds6

About 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one

2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one (PubChem CID 46886034) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one
PubChem CID46886034
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one
SMILESCCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C22H21F6NO2/c1-2-3-4-7-12-29-18-11-10-14(20(31,21(23,24)25)22(26,27)28)13-17(18)15-8-5-6-9-16(15)19(29)30/h5-6,8-11,13,31H,2-4,7,12H2,1H3
InChIKeyWPXRSSQLGMFIPI-UHFFFAOYSA-N
XLogP6.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one 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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one (CID 46886034) is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one is CCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one?
The InChIKey is WPXRSSQLGMFIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO2/c1-2-3-4-7-12-29-18-11-10-14(20(31,21(23,24)25)22(26,27)28)13-17(18)15-8-5-6-9-16(15)19(29)30/h5-6,8-11,13,31H,2-4,7,12H2,1H3.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one?
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one has a molecular weight of 445.40 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-hexylphenanthridin-6-one is sourced from PubChem (CID 46886034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).