1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol

C24H25F6NO — CID 90668823

IUPAC1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol
SMILESCCCN(CCC)CC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H25F6NO/c1-3-9-31(10-4-2)14-22(32)21-11-15-5-6-16(23(25,26)27)12-19(15)20-13-17(24(28,29)30)7-8-18(20)21/h5-8,11-13,22,32H,3-4,9-10,14H2,1-2H3
InChIKeyOLXULQQRJPFDQD-UHFFFAOYSA-N
MW457.46 g/mol
LogP7.19
Rot. Bonds7

About 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol

1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol (PubChem CID 90668823) has the molecular formula C24H25F6NO and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol.

Molecular Properties

Compound Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol
PubChem CID90668823
Molecular FormulaC24H25F6NO
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol
SMILESCCCN(CCC)CC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C24H25F6NO/c1-3-9-31(10-4-2)14-22(32)21-11-15-5-6-16(23(25,26)27)12-19(15)20-13-17(24(28,29)30)7-8-18(20)21/h5-8,11-13,22,32H,3-4,9-10,14H2,1-2H3
InChIKeyOLXULQQRJPFDQD-UHFFFAOYSA-N
XLogP7.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol?
The IUPAC name of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol (CID 90668823) is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol.
What is the SMILES notation for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol?
The canonical SMILES for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol is CCCN(CCC)CC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol?
The InChIKey is OLXULQQRJPFDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO/c1-3-9-31(10-4-2)14-22(32)21-11-15-5-6-16(23(25,26)27)12-19(15)20-13-17(24(28,29)30)7-8-18(20)21/h5-8,11-13,22,32H,3-4,9-10,14H2,1-2H3.
What are the key properties of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol?
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol has a molecular weight of 457.46 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol is sourced from PubChem (CID 90668823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).