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

C18H17F6NO — CID 11574384

IUPAC2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H17F6NO/c1-2-25(12-13-6-4-3-5-7-13)15-10-8-14(9-11-15)16(26,17(19,20)21)18(22,23)24/h3-11,26H,2,12H2,1H3
InChIKeyUWRRECCPOPWQFF-UHFFFAOYSA-N
MW377.33 g/mol
LogP5.03
Rot. Bonds5

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

2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11574384) has the molecular formula C18H17F6NO and a molecular weight of 377.33 g/mol. Its IUPAC name is 2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11574384
Molecular FormulaC18H17F6NO
Molecular Weight377.33 g/mol
Exact Mass377.12
IUPAC Name2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H17F6NO/c1-2-25(12-13-6-4-3-5-7-13)15-10-8-14(9-11-15)16(26,17(19,20)21)18(22,23)24/h3-11,26H,2,12H2,1H3
InChIKeyUWRRECCPOPWQFF-UHFFFAOYSA-N
XLogP5.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 55.03
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-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11574384) is 2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is UWRRECCPOPWQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO/c1-2-25(12-13-6-4-3-5-7-13)15-10-8-14(9-11-15)16(26,17(19,20)21)18(22,23)24/h3-11,26H,2,12H2,1H3.
What are the key properties of 2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 377.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11574384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).