1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine

C10H6F17NO — CID 130418346

IUPAC1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine
SMILESFC(C(F)(F)F)C(F)(F)COCC(F)(F)C(N(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F17NO/c11-3(7(16,17)18)5(12,13)1-29-2-6(14,15)4(8(19,20)21)28(9(22,23)24)10(25,26)27/h3-4H,1-2H2
InChIKeyQJIQOFGDMSDIKI-UHFFFAOYSA-N
MW479.13 g/mol
LogP5.45
Rot. Bonds7

About 1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine

1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine (PubChem CID 130418346) has the molecular formula C10H6F17NO and a molecular weight of 479.13 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine
PubChem CID130418346
Molecular FormulaC10H6F17NO
Molecular Weight479.13 g/mol
Exact Mass479.02
IUPAC Name1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine
SMILESFC(C(F)(F)F)C(F)(F)COCC(F)(F)C(N(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F17NO/c11-3(7(16,17)18)5(12,13)1-29-2-6(14,15)4(8(19,20)21)28(9(22,23)24)10(25,26)27/h3-4H,1-2H2
InChIKeyQJIQOFGDMSDIKI-UHFFFAOYSA-N
XLogP5.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.13
LogP ≤ 55.45
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-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine?
The IUPAC name of 1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine (CID 130418346) is 1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine is FC(C(F)(F)F)C(F)(F)COCC(F)(F)C(N(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine?
The InChIKey is QJIQOFGDMSDIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F17NO/c11-3(7(16,17)18)5(12,13)1-29-2-6(14,15)4(8(19,20)21)28(9(22,23)24)10(25,26)27/h3-4H,1-2H2.
What are the key properties of 1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine?
1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine has a molecular weight of 479.13 g/mol, XLogP of 5.45, 7 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-4-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 130418346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).