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

C18H22F6N2O3 — CID 10274153

IUPACN-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide
SMILESCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H22F6N2O3/c1-2-3-8-26(15(27)25-9-11-29-12-10-25)14-6-4-13(5-7-14)16(28,17(19,20)21)18(22,23)24/h4-7,28H,2-3,8-12H2,1H3
InChIKeyDBQAETVCNRLWSC-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.06
Rot. Bonds5

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

N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide (PubChem CID 10274153) has the molecular formula C18H22F6N2O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide
PubChem CID10274153
Molecular FormulaC18H22F6N2O3
Molecular Weight428.37 g/mol
Exact Mass428.15
IUPAC NameN-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide
SMILESCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H22F6N2O3/c1-2-3-8-26(15(27)25-9-11-29-12-10-25)14-6-4-13(5-7-14)16(28,17(19,20)21)18(22,23)24/h4-7,28H,2-3,8-12H2,1H3
InChIKeyDBQAETVCNRLWSC-UHFFFAOYSA-N
XLogP4.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide?
The IUPAC name of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide (CID 10274153) is N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide is CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide?
The InChIKey is DBQAETVCNRLWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N2O3/c1-2-3-8-26(15(27)25-9-11-29-12-10-25)14-6-4-13(5-7-14)16(28,17(19,20)21)18(22,23)24/h4-7,28H,2-3,8-12H2,1H3.
What are the key properties of N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide?
N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide has a molecular weight of 428.37 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 10274153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).