1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine

C12H13F14NO — CID 160642141

IUPAC1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine
SMILESCC(OC(C)C(F)(C(F)N(C)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H13F14NO/c1-4(28-5(2)9(16,17)6(13)10(18,19)20)8(15,11(21,22)23)7(14)27(3)12(24,25)26/h4-7H,1-3H3
InChIKeyTVSOFYLWVWKUPB-UHFFFAOYSA-N
MW453.21 g/mol
LogP5.33
Rot. Bonds7

About 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine

1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine (PubChem CID 160642141) has the molecular formula C12H13F14NO and a molecular weight of 453.21 g/mol. Its IUPAC name is 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine.

Molecular Properties

Compound Name1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine
PubChem CID160642141
Molecular FormulaC12H13F14NO
Molecular Weight453.21 g/mol
Exact Mass453.08
IUPAC Name1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine
SMILESCC(OC(C)C(F)(C(F)N(C)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H13F14NO/c1-4(28-5(2)9(16,17)6(13)10(18,19)20)8(15,11(21,22)23)7(14)27(3)12(24,25)26/h4-7H,1-3H3
InChIKeyTVSOFYLWVWKUPB-UHFFFAOYSA-N
XLogP5.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.21
LogP ≤ 55.33
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-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine?
The IUPAC name of 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine (CID 160642141) is 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine.
What is the SMILES notation for 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine?
The canonical SMILES for 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine is CC(OC(C)C(F)(C(F)N(C)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine?
The InChIKey is TVSOFYLWVWKUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F14NO/c1-4(28-5(2)9(16,17)6(13)10(18,19)20)8(15,11(21,22)23)7(14)27(3)12(24,25)26/h4-7H,1-3H3.
What are the key properties of 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine?
1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine has a molecular weight of 453.21 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-N,2-bis(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 160642141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).