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

C12H10F17NO — CID 137474504

IUPAC1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine
SMILESCC(OC(C)C(F)(C(F)N(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H10F17NO/c1-3(31-4(2)8(16,17)5(13)9(18,19)20)7(15,10(21,22)23)6(14)30(11(24,25)26)12(27,28)29/h3-6H,1-2H3
InChIKeyJEHLWVWJWONVQM-UHFFFAOYSA-N
MW507.18 g/mol
LogP6.22
Rot. Bonds7

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

1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine (PubChem CID 137474504) has the molecular formula C12H10F17NO and a molecular weight of 507.18 g/mol. Its IUPAC name is 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine.

Molecular Properties

Compound Name1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine
PubChem CID137474504
Molecular FormulaC12H10F17NO
Molecular Weight507.18 g/mol
Exact Mass507.05
IUPAC Name1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine
SMILESCC(OC(C)C(F)(C(F)N(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H10F17NO/c1-3(31-4(2)8(16,17)5(13)9(18,19)20)7(15,10(21,22)23)6(14)30(11(24,25)26)12(27,28)29/h3-6H,1-2H3
InChIKeyJEHLWVWJWONVQM-UHFFFAOYSA-N
XLogP6.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.18
LogP ≤ 56.22
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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Related Compounds

1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N-bis(trifluoromethyl)butan-1-amine
CID 130418395
1-[1,2-Difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]piperidine
CID 130418399
1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N-bis(trifluoromethyl)pentan-2-amine
CID 130418408
1-[1,2-Difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine
CID 130418410
1-[(1R)-1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine
CID 130418419
N,1,2,2-tetrafluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methylbutan-1-amine
CID 137474495
N,1,1,1,3,3-hexafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methylpentan-2-amine
CID 137474496
N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine
CID 137474497
N,N,1,2-tetrafluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butan-1-amine
CID 137474505
1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N-dipropylbutan-1-amine
CID 145366155
N-ethyl-N-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]pentan-1-amine
CID 145366180
1-[1,2-Difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane
CID 145366187

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine?
The IUPAC name of 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine (CID 137474504) is 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine.
What is the SMILES notation for 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine?
The canonical SMILES for 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine is CC(OC(C)C(F)(C(F)N(C(F)(F)F)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,N,2-tris(trifluoromethyl)butan-1-amine?
The InChIKey is JEHLWVWJWONVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F17NO/c1-3(31-4(2)8(16,17)5(13)9(18,19)20)7(15,10(21,22)23)6(14)30(11(24,25)26)12(27,28)29/h3-6H,1-2H3.
What are the key properties of 1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine?
1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N,N,2-tris(trifluoromethyl)butan-1-amine has a molecular weight of 507.18 g/mol, XLogP of 6.22, 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,N,2-tris(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 137474504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).