N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine

C9H9F12NO — CID 137474693

IUPACN,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine
SMILESCN(F)C(C(F)(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H9F12NO/c1-22(21)5(9(18,19)20)7(13,14)3-23-2-6(11,12)4(10)8(15,16)17/h4-5H,2-3H2,1H3
InChIKeyXVHFEMPTQLWQCL-UHFFFAOYSA-N
MW375.15 g/mol
LogP3.92
Rot. Bonds7

About N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine

N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine (PubChem CID 137474693) has the molecular formula C9H9F12NO and a molecular weight of 375.15 g/mol. Its IUPAC name is N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine.

Molecular Properties

Compound NameN,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine
PubChem CID137474693
Molecular FormulaC9H9F12NO
Molecular Weight375.15 g/mol
Exact Mass375.05
IUPAC NameN,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine
SMILESCN(F)C(C(F)(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H9F12NO/c1-22(21)5(9(18,19)20)7(13,14)3-23-2-6(11,12)4(10)8(15,16)17/h4-5H,2-3H2,1H3
InChIKeyXVHFEMPTQLWQCL-UHFFFAOYSA-N
XLogP3.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.15
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine?
The IUPAC name of N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine (CID 137474693) is N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine.
What is the SMILES notation for N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine?
The canonical SMILES for N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine is CN(F)C(C(F)(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine?
The InChIKey is XVHFEMPTQLWQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F12NO/c1-22(21)5(9(18,19)20)7(13,14)3-23-2-6(11,12)4(10)8(15,16)17/h4-5H,2-3H2,1H3.
What are the key properties of N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine?
N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine has a molecular weight of 375.15 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,1,1,3,3-hexafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)-N-methylbutan-2-amine is sourced from PubChem (CID 137474693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).