1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol

C25H27F6NO — CID 90668848

IUPAC1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol
SMILESCCCN(CCC)CCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H27F6NO/c1-3-10-32(11-4-2)12-9-23(33)22-13-16-5-6-17(24(26,27)28)14-20(16)21-15-18(25(29,30)31)7-8-19(21)22/h5-8,13-15,23,33H,3-4,9-12H2,1-2H3
InChIKeyWUKNBUUYGSINNQ-UHFFFAOYSA-N
MW471.49 g/mol
LogP7.58
Rot. Bonds8

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

1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol (PubChem CID 90668848) has the molecular formula C25H27F6NO and a molecular weight of 471.49 g/mol. Its IUPAC name is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol.

Molecular Properties

Compound Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol
PubChem CID90668848
Molecular FormulaC25H27F6NO
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol
SMILESCCCN(CCC)CCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H27F6NO/c1-3-10-32(11-4-2)12-9-23(33)22-13-16-5-6-17(24(26,27)28)14-20(16)21-15-18(25(29,30)31)7-8-19(21)22/h5-8,13-15,23,33H,3-4,9-12H2,1-2H3
InChIKeyWUKNBUUYGSINNQ-UHFFFAOYSA-N
XLogP7.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 57.58
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]-3-(dipropylamino)propan-1-ol?
The IUPAC name of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol (CID 90668848) is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol.
What is the SMILES notation for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol?
The canonical SMILES for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol is CCCN(CCC)CCC(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]-3-(dipropylamino)propan-1-ol?
The InChIKey is WUKNBUUYGSINNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO/c1-3-10-32(11-4-2)12-9-23(33)22-13-16-5-6-17(24(26,27)28)14-20(16)21-15-18(25(29,30)31)7-8-19(21)22/h5-8,13-15,23,33H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol?
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol has a molecular weight of 471.49 g/mol, XLogP of 7.58, 8 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]-3-(dipropylamino)propan-1-ol is sourced from PubChem (CID 90668848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).