(2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol

C17H18F11NO2 — CID 98082100

IUPAC(2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol
SMILESO[C@@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C17H18F11NO2/c18-9-13(19,20)15(23,24)17(27,28)16(25,26)14(21,22)10-31-8-12(30)7-29-6-11-4-2-1-3-5-11/h1-5,12,29-30H,6-10H2/t12-/m0/s1
InChIKeyIMAXLOATSYHDEV-LBPRGKRZSA-N
MW477.31 g/mol
LogP4.30
Rot. Bonds13

About (2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol

(2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol (PubChem CID 98082100) has the molecular formula C17H18F11NO2 and a molecular weight of 477.31 g/mol. Its IUPAC name is (2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol
PubChem CID98082100
Molecular FormulaC17H18F11NO2
Molecular Weight477.31 g/mol
Exact Mass477.12
IUPAC Name(2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol
SMILESO[C@@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C17H18F11NO2/c18-9-13(19,20)15(23,24)17(27,28)16(25,26)14(21,22)10-31-8-12(30)7-29-6-11-4-2-1-3-5-11/h1-5,12,29-30H,6-10H2/t12-/m0/s1
InChIKeyIMAXLOATSYHDEV-LBPRGKRZSA-N
XLogP4.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol?
The IUPAC name of (2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol (CID 98082100) is (2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol is O[C@@H](CNCc1ccccc1)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of (2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol?
The InChIKey is IMAXLOATSYHDEV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18F11NO2/c18-9-13(19,20)15(23,24)17(27,28)16(25,26)14(21,22)10-31-8-12(30)7-29-6-11-4-2-1-3-5-11/h1-5,12,29-30H,6-10H2/t12-/m0/s1.
What are the key properties of (2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol?
(2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol has a molecular weight of 477.31 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzylamino)-3-(2,2,3,3,4,4,5,5,6,6,7-undecafluoroheptoxy)propan-2-ol is sourced from PubChem (CID 98082100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).