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

C11H13F12NO — CID 137474497

IUPACN,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine
SMILESCC(OC(C)C(F)(C(F)N(C)F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C11H13F12NO/c1-4(8(14,11(20,21)22)7(13)24(3)23)25-5(2)9(15,16)6(12)10(17,18)19/h4-7H,1-3H3
InChIKeyHSRXAUBPMSGPKF-UHFFFAOYSA-N
MW403.21 g/mol
LogP4.70
Rot. Bonds7

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

N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine (PubChem CID 137474497) has the molecular formula C11H13F12NO and a molecular weight of 403.21 g/mol. Its IUPAC name is N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine.

Molecular Properties

Compound NameN,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine
PubChem CID137474497
Molecular FormulaC11H13F12NO
Molecular Weight403.21 g/mol
Exact Mass403.08
IUPAC NameN,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine
SMILESCC(OC(C)C(F)(C(F)N(C)F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C11H13F12NO/c1-4(8(14,11(20,21)22)7(13)24(3)23)25-5(2)9(15,16)6(12)10(17,18)19/h4-7H,1-3H3
InChIKeyHSRXAUBPMSGPKF-UHFFFAOYSA-N
XLogP4.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine?
The IUPAC name of N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine (CID 137474497) is N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine.
What is the SMILES notation for N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine?
The canonical SMILES for N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine is CC(OC(C)C(F)(C(F)N(C)F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine?
The InChIKey is HSRXAUBPMSGPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F12NO/c1-4(8(14,11(20,21)22)7(13)24(3)23)25-5(2)9(15,16)6(12)10(17,18)19/h4-7H,1-3H3.
What are the key properties of N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine?
N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine has a molecular weight of 403.21 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-N-methyl-2-(trifluoromethyl)butan-1-amine is sourced from PubChem (CID 137474497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).