1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine

C13H10F17NO — CID 130427285

IUPAC1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine
SMILESFC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(F)C(N(C(F)(F)F)C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C13H10F17NO/c14-6(10(19,20)21)8(15,16)4-2-1-3-5(32-4)9(17,18)7(11(22,23)24)31(12(25,26)27)13(28,29)30/h4-7H,1-3H2
InChIKeyWTNZSBLBDKTHCA-UHFFFAOYSA-N
MW519.20 g/mol
LogP6.37
Rot. Bonds5

About 1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine

1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine (PubChem CID 130427285) has the molecular formula C13H10F17NO and a molecular weight of 519.20 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine
PubChem CID130427285
Molecular FormulaC13H10F17NO
Molecular Weight519.20 g/mol
Exact Mass519.05
IUPAC Name1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine
SMILESFC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(F)C(N(C(F)(F)F)C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C13H10F17NO/c14-6(10(19,20)21)8(15,16)4-2-1-3-5(32-4)9(17,18)7(11(22,23)24)31(12(25,26)27)13(28,29)30/h4-7H,1-3H2
InChIKeyWTNZSBLBDKTHCA-UHFFFAOYSA-N
XLogP6.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.20
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine?
The IUPAC name of 1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine (CID 130427285) is 1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine?
The canonical SMILES for 1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine is FC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(F)C(N(C(F)(F)F)C(F)(F)F)C(F)(F)F)O1.
What is the InChIKey of 1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine?
The InChIKey is WTNZSBLBDKTHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F17NO/c14-6(10(19,20)21)8(15,16)4-2-1-3-5(32-4)9(17,18)7(11(22,23)24)31(12(25,26)27)13(28,29)30/h4-7H,1-3H2.
What are the key properties of 1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine?
1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine has a molecular weight of 519.20 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine is sourced from PubChem (CID 130427285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).