1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine

C9H6F15NO — CID 130418457

IUPAC1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine
SMILESFC(N(C(F)(F)F)C(F)(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H6F15NO/c10-3(7(16,17)18)5(12,13)1-26-2-6(14,15)4(11)25(8(19,20)21)9(22,23)24/h3-4H,1-2H2
InChIKeyGSARXRIKGKZTET-UHFFFAOYSA-N
MW429.12 g/mol
LogP4.81
Rot. Bonds7

About 1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine

1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine (PubChem CID 130418457) has the molecular formula C9H6F15NO and a molecular weight of 429.12 g/mol. Its IUPAC name is 1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine.

Molecular Properties

Compound Name1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine
PubChem CID130418457
Molecular FormulaC9H6F15NO
Molecular Weight429.12 g/mol
Exact Mass429.02
IUPAC Name1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine
SMILESFC(N(C(F)(F)F)C(F)(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H6F15NO/c10-3(7(16,17)18)5(12,13)1-26-2-6(14,15)4(11)25(8(19,20)21)9(22,23)24/h3-4H,1-2H2
InChIKeyGSARXRIKGKZTET-UHFFFAOYSA-N
XLogP4.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.12
LogP ≤ 54.81
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 1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine?
The IUPAC name of 1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine (CID 130418457) is 1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine.
What is the SMILES notation for 1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine?
The canonical SMILES for 1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine is FC(N(C(F)(F)F)C(F)(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine?
The InChIKey is GSARXRIKGKZTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F15NO/c10-3(7(16,17)18)5(12,13)1-26-2-6(14,15)4(11)25(8(19,20)21)9(22,23)24/h3-4H,1-2H2.
What are the key properties of 1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine?
1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine has a molecular weight of 429.12 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine is sourced from PubChem (CID 130418457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).