4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine

C16H16F17NO2 — CID 130418422

IUPAC4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine
SMILESCC(O[C@H](C)C(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)C(N1CC(C(F)(F)F)OC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C16H16F17NO2/c1-5(11(18,19)9(17)15(28,29)30)35-6(2)12(20,21)10(16(31,32)33)34-3-7(13(22,23)24)36-8(4-34)14(25,26)27/h5-10H,3-4H2,1-2H3/t5-,6?,7?,8?,9-,10?/m1/s1
InChIKeyWHCCJFQJDDNRCR-DDLDGWCESA-N
MW577.28 g/mol
LogP6.08
Rot. Bonds7

About 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine

4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine (PubChem CID 130418422) has the molecular formula C16H16F17NO2 and a molecular weight of 577.28 g/mol. Its IUPAC name is 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine.

Molecular Properties

Compound Name4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine
PubChem CID130418422
Molecular FormulaC16H16F17NO2
Molecular Weight577.28 g/mol
Exact Mass577.09
IUPAC Name4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine
SMILESCC(O[C@H](C)C(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)C(N1CC(C(F)(F)F)OC(C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C16H16F17NO2/c1-5(11(18,19)9(17)15(28,29)30)35-6(2)12(20,21)10(16(31,32)33)34-3-7(13(22,23)24)36-8(4-34)14(25,26)27/h5-10H,3-4H2,1-2H3/t5-,6?,7?,8?,9-,10?/m1/s1
InChIKeyWHCCJFQJDDNRCR-DDLDGWCESA-N
XLogP6.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.28
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine?
The IUPAC name of 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine (CID 130418422) is 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine.
What is the SMILES notation for 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine?
The canonical SMILES for 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine is CC(O[C@H](C)C(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)C(N1CC(C(F)(F)F)OC(C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine?
The InChIKey is WHCCJFQJDDNRCR-DDLDGWCESA-N. The full InChI is InChI=1S/C16H16F17NO2/c1-5(11(18,19)9(17)15(28,29)30)35-6(2)12(20,21)10(16(31,32)33)34-3-7(13(22,23)24)36-8(4-34)14(25,26)27/h5-10H,3-4H2,1-2H3/t5-,6?,7?,8?,9-,10?/m1/s1.
What are the key properties of 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine?
4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine has a molecular weight of 577.28 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3-pentafluoro-4-[(2R,4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]-2,6-bis(trifluoromethyl)morpholine is sourced from PubChem (CID 130418422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).