N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide

C20H26F6N2O3 — CID 10161428

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide
SMILESCCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H26F6N2O3/c1-2-3-4-5-10-28(17(29)27-11-13-31-14-12-27)16-8-6-15(7-9-16)18(30,19(21,22)23)20(24,25)26/h6-9,30H,2-5,10-14H2,1H3
InChIKeyZVJPTTYECVNKHY-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.84
Rot. Bonds7

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide (PubChem CID 10161428) has the molecular formula C20H26F6N2O3 and a molecular weight of 456.43 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide
PubChem CID10161428
Molecular FormulaC20H26F6N2O3
Molecular Weight456.43 g/mol
Exact Mass456.18
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide
SMILESCCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H26F6N2O3/c1-2-3-4-5-10-28(17(29)27-11-13-31-14-12-27)16-8-6-15(7-9-16)18(30,19(21,22)23)20(24,25)26/h6-9,30H,2-5,10-14H2,1H3
InChIKeyZVJPTTYECVNKHY-UHFFFAOYSA-N
XLogP4.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide (CID 10161428) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide is CCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide?
The InChIKey is ZVJPTTYECVNKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N2O3/c1-2-3-4-5-10-28(17(29)27-11-13-31-14-12-27)16-8-6-15(7-9-16)18(30,19(21,22)23)20(24,25)26/h6-9,30H,2-5,10-14H2,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide has a molecular weight of 456.43 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylmorpholine-4-carboxamide is sourced from PubChem (CID 10161428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).