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

C18H14F9NO — CID 11582802

IUPAC2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F9NO/c19-15(20,21)11-28(10-12-4-2-1-3-5-12)14-8-6-13(7-9-14)16(29,17(22,23)24)18(25,26)27/h1-9,29H,10-11H2
InChIKeyMUUGHUBMRJKYSW-UHFFFAOYSA-N
MW431.30 g/mol
LogP5.57
Rot. Bonds5

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

2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11582802) has the molecular formula C18H14F9NO and a molecular weight of 431.30 g/mol. Its IUPAC name is 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11582802
Molecular FormulaC18H14F9NO
Molecular Weight431.30 g/mol
Exact Mass431.09
IUPAC Name2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F9NO/c19-15(20,21)11-28(10-12-4-2-1-3-5-12)14-8-6-13(7-9-14)16(29,17(22,23)24)18(25,26)27/h1-9,29H,10-11H2
InChIKeyMUUGHUBMRJKYSW-UHFFFAOYSA-N
XLogP5.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.30
LogP ≤ 55.57
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(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11582802) is 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is MUUGHUBMRJKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F9NO/c19-15(20,21)11-28(10-12-4-2-1-3-5-12)14-8-6-13(7-9-14)16(29,17(22,23)24)18(25,26)27/h1-9,29H,10-11H2.
What are the key properties of 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 431.30 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(2,2,2-trifluoroethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11582802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).