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

C17H16F6N2O — CID 11559891

IUPAC2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H16F6N2O/c1-2-25(11-12-4-3-9-24-10-12)14-7-5-13(6-8-14)15(26,16(18,19)20)17(21,22)23/h3-10,26H,2,11H2,1H3
InChIKeyFWZYPDLJUKHKNM-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.42
Rot. Bonds5

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

2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11559891) has the molecular formula C17H16F6N2O and a molecular weight of 378.32 g/mol. Its IUPAC name is 2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11559891
Molecular FormulaC17H16F6N2O
Molecular Weight378.32 g/mol
Exact Mass378.12
IUPAC Name2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H16F6N2O/c1-2-25(11-12-4-3-9-24-10-12)14-7-5-13(6-8-14)15(26,16(18,19)20)17(21,22)23/h3-10,26H,2,11H2,1H3
InChIKeyFWZYPDLJUKHKNM-UHFFFAOYSA-N
XLogP4.42
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11559891) is 2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is FWZYPDLJUKHKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2O/c1-2-25(11-12-4-3-9-24-10-12)14-7-5-13(6-8-14)15(26,16(18,19)20)17(21,22)23/h3-10,26H,2,11H2,1H3.
What are the key properties of 2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 378.32 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(pyridin-3-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11559891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).