3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide

C27H29F6NO2 — CID 581849

IUPAC3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide
SMILESCCCCN(CCCC)C(=O)CC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C27H29F6NO2/c1-3-5-11-34(12-6-4-2)25(36)16-24(35)23-13-17-7-8-18(26(28,29)30)14-21(17)22-15-19(27(31,32)33)9-10-20(22)23/h7-10,13-15,24,35H,3-6,11-12,16H2,1-2H3
InChIKeyBIVAATUREMCDQX-UHFFFAOYSA-N
MW513.52 g/mol
LogP7.88
Rot. Bonds9

About 3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide

3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide (PubChem CID 581849) has the molecular formula C27H29F6NO2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide.

Molecular Properties

Compound Name3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide
PubChem CID581849
Molecular FormulaC27H29F6NO2
Molecular Weight513.52 g/mol
Exact Mass513.21
IUPAC Name3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide
SMILESCCCCN(CCCC)C(=O)CC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C27H29F6NO2/c1-3-5-11-34(12-6-4-2)25(36)16-24(35)23-13-17-7-8-18(26(28,29)30)14-21(17)22-15-19(27(31,32)33)9-10-20(22)23/h7-10,13-15,24,35H,3-6,11-12,16H2,1-2H3
InChIKeyBIVAATUREMCDQX-UHFFFAOYSA-N
XLogP7.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 57.88
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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Related Compounds

US11078186, Example 100
CID 147488365
N,N-Dibutyl-1,3-dichloro-beta-hydroxy-6-(trifluoromethyl)phenanthren-9-propanamide
CID 44146904
3,6-Di-trifluoromethyl-9-[1-hydroxy-3-[N-n-butylamino]propyl]phenanthrene
CID 432279
2-[3-(hydroxymethyl)-4-phenylphenyl]-N-methyl-N-(2-phenylethyl)acetamide
CID 10832322
1-[3,6-Bis(trifluoromethyl)phenanthren-9-yl]-2-(dibutylamino)ethanol
CID 432266
1-[3,6-Bis(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol
CID 432274
CID 432283
CID 432283
1-[2,4-Bis(trifluoromethyl)phenanthren-9-yl]-2-(dimethylamino)ethanol
CID 12257066
1-[3,6-Bis(trifluoromethyl)phenanthren-9-yl]-2-(dipropylamino)ethanol
CID 90668823
1-[3,6-Bis(trifluoromethyl)phenanthren-9-yl]-3-(dipropylamino)propan-1-ol
CID 90668848
1-[3,6-Bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol
CID 90668857
1-[3,6-Bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol
CID 90668869

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide?
The IUPAC name of 3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide (CID 581849) is 3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide.
What is the SMILES notation for 3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide?
The canonical SMILES for 3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide is CCCCN(CCCC)C(=O)CC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide?
The InChIKey is BIVAATUREMCDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6NO2/c1-3-5-11-34(12-6-4-2)25(36)16-24(35)23-13-17-7-8-18(26(28,29)30)14-21(17)22-15-19(27(31,32)33)9-10-20(22)23/h7-10,13-15,24,35H,3-6,11-12,16H2,1-2H3.
What are the key properties of 3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide?
3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide has a molecular weight of 513.52 g/mol, XLogP of 7.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-N,N-dibutyl-3-hydroxypropanamide is sourced from PubChem (CID 581849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).