1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol

C28H32BrF3N2O — CID 90669323

IUPAC1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(Br)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H32BrF3N2O/c1-3-5-15-34(16-6-4-2)19-27(35)22-17-25(20-7-11-23(12-8-20)28(30,31)32)33-26(18-22)21-9-13-24(29)14-10-21/h7-14,17-18,27,35H,3-6,15-16,19H2,1-2H3
InChIKeyONFGPGPSNCMVNE-UHFFFAOYSA-N
MW549.48 g/mol
LogP8.13
Rot. Bonds11

About 1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol

1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol (PubChem CID 90669323) has the molecular formula C28H32BrF3N2O and a molecular weight of 549.48 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol
PubChem CID90669323
Molecular FormulaC28H32BrF3N2O
Molecular Weight549.48 g/mol
Exact Mass548.17
IUPAC Name1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cc(-c2ccc(Br)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H32BrF3N2O/c1-3-5-15-34(16-6-4-2)19-27(35)22-17-25(20-7-11-23(12-8-20)28(30,31)32)33-26(18-22)21-9-13-24(29)14-10-21/h7-14,17-18,27,35H,3-6,15-16,19H2,1-2H3
InChIKeyONFGPGPSNCMVNE-UHFFFAOYSA-N
XLogP8.13
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol?
The IUPAC name of 1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol (CID 90669323) is 1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol?
The canonical SMILES for 1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1cc(-c2ccc(Br)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol?
The InChIKey is ONFGPGPSNCMVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrF3N2O/c1-3-5-15-34(16-6-4-2)19-27(35)22-17-25(20-7-11-23(12-8-20)28(30,31)32)33-26(18-22)21-9-13-24(29)14-10-21/h7-14,17-18,27,35H,3-6,15-16,19H2,1-2H3.
What are the key properties of 1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol?
1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol has a molecular weight of 549.48 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(dibutylamino)ethanol is sourced from PubChem (CID 90669323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).