1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol

C25H29ClF3NO — CID 90668912

IUPAC1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc2ccc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H29ClF3NO/c1-3-5-11-30(12-6-4-2)16-24(31)23-13-17-7-9-19(26)15-21(17)22-14-18(25(27,28)29)8-10-20(22)23/h7-10,13-15,24,31H,3-6,11-12,16H2,1-2H3
InChIKeySZCZHQOUBGWWQF-UHFFFAOYSA-N
MW451.96 g/mol
LogP7.60
Rot. Bonds9

About 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol

1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol (PubChem CID 90668912) has the molecular formula C25H29ClF3NO and a molecular weight of 451.96 g/mol. Its IUPAC name is 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
PubChem CID90668912
Molecular FormulaC25H29ClF3NO
Molecular Weight451.96 g/mol
Exact Mass451.19
IUPAC Name1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc2ccc(Cl)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H29ClF3NO/c1-3-5-11-30(12-6-4-2)16-24(31)23-13-17-7-9-19(26)15-21(17)22-14-18(25(27,28)29)8-10-20(22)23/h7-10,13-15,24,31H,3-6,11-12,16H2,1-2H3
InChIKeySZCZHQOUBGWWQF-UHFFFAOYSA-N
XLogP7.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol 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 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol?
The IUPAC name of 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol (CID 90668912) is 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol?
The canonical SMILES for 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1cc2ccc(Cl)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol?
The InChIKey is SZCZHQOUBGWWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3NO/c1-3-5-11-30(12-6-4-2)16-24(31)23-13-17-7-9-19(26)15-21(17)22-14-18(25(27,28)29)8-10-20(22)23/h7-10,13-15,24,31H,3-6,11-12,16H2,1-2H3.
What are the key properties of 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol?
1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol has a molecular weight of 451.96 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-6-(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol is sourced from PubChem (CID 90668912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).