2-[4-[ethyl(pyridin-2-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

C34H32F12N4O2 — CID 87855254

IUPAC2-[4-[ethyl(pyridin-2-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
SMILESCCN(Cc1ccccn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/2C17H16F6N2O/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;1-2-25(11-13-5-3-4-10-24-13)14-8-6-12(7-9-14)15(26,16(18,19)20)17(21,22)23/h2*3-10,26H,2,11H2,1H3
InChIKeyUQRUKPCISHHFHB-UHFFFAOYSA-N
MW756.63 g/mol
LogP8.84
Rot. Bonds10

About 2-[4-[ethyl(pyridin-2-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

2-[4-[ethyl(pyridin-2-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 87855254) has the molecular formula C34H32F12N4O2 and a molecular weight of 756.63 g/mol. Its IUPAC name is 2-[4-[ethyl(pyridin-2-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.

Molecular Properties

Compound Name2-[4-[ethyl(pyridin-2-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 CID87855254
Molecular FormulaC34H32F12N4O2
Molecular Weight756.63 g/mol
Exact Mass756.23
IUPAC Name2-[4-[ethyl(pyridin-2-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
SMILESCCN(Cc1ccccn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/2C17H16F6N2O/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;1-2-25(11-13-5-3-4-10-24-13)14-8-6-12(7-9-14)15(26,16(18,19)20)17(21,22)23/h2*3-10,26H,2,11H2,1H3
InChIKeyUQRUKPCISHHFHB-UHFFFAOYSA-N
XLogP8.84
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.63
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[ethyl(pyridin-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(pyridin-2-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?
The IUPAC name of 2-[4-[ethyl(pyridin-2-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 (CID 87855254) is 2-[4-[ethyl(pyridin-2-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.
What is the SMILES notation for 2-[4-[ethyl(pyridin-2-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?
The canonical SMILES for 2-[4-[ethyl(pyridin-2-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 is CCN(Cc1ccccn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[ethyl(pyridin-2-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?
The InChIKey is UQRUKPCISHHFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16F6N2O/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;1-2-25(11-13-5-3-4-10-24-13)14-8-6-12(7-9-14)15(26,16(18,19)20)17(21,22)23/h2*3-10,26H,2,11H2,1H3.
What are the key properties of 2-[4-[ethyl(pyridin-2-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?
2-[4-[ethyl(pyridin-2-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 756.63 g/mol, XLogP of 8.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(pyridin-2-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 is sourced from PubChem (CID 87855254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).