2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H21F6NO — CID 11648135

IUPAC2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21F6NO/c1-2-31(21(17-9-5-3-6-10-17)18-11-7-4-8-12-18)20-15-13-19(14-16-20)22(32,23(25,26)27)24(28,29)30/h3-16,21,32H,2H2,1H3
InChIKeyXRAOATSOHKSIJW-UHFFFAOYSA-N
MW453.43 g/mol
LogP6.61
Rot. Bonds6

About 2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11648135) has the molecular formula C24H21F6NO and a molecular weight of 453.43 g/mol. Its IUPAC name is 2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11648135
Molecular FormulaC24H21F6NO
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21F6NO/c1-2-31(21(17-9-5-3-6-10-17)18-11-7-4-8-12-18)20-15-13-19(14-16-20)22(32,23(25,26)27)24(28,29)30/h3-16,21,32H,2H2,1H3
InChIKeyXRAOATSOHKSIJW-UHFFFAOYSA-N
XLogP6.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.43
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11648135) is 2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is XRAOATSOHKSIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6NO/c1-2-31(21(17-9-5-3-6-10-17)18-11-7-4-8-12-18)20-15-13-19(14-16-20)22(32,23(25,26)27)24(28,29)30/h3-16,21,32H,2H2,1H3.
What are the key properties of 2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 453.43 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzhydryl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11648135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).