N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine

C12H18F9N — CID 86154332

IUPACN,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine
SMILESCCCCN(CCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F9N/c1-3-5-7-22(8-6-4-2)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-8H2,1-2H3
InChIKeyMXPBJSXZWKHWMR-UHFFFAOYSA-N
MW347.27 g/mol
LogP5.31
Rot. Bonds9

About N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine

N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine (PubChem CID 86154332) has the molecular formula C12H18F9N and a molecular weight of 347.27 g/mol. Its IUPAC name is N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine.

Molecular Properties

Compound NameN,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine
PubChem CID86154332
Molecular FormulaC12H18F9N
Molecular Weight347.27 g/mol
Exact Mass347.13
IUPAC NameN,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine
SMILESCCCCN(CCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F9N/c1-3-5-7-22(8-6-4-2)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-8H2,1-2H3
InChIKeyMXPBJSXZWKHWMR-UHFFFAOYSA-N
XLogP5.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.27
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine?
The IUPAC name of N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine (CID 86154332) is N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine.
What is the SMILES notation for N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine?
The canonical SMILES for N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine is CCCCN(CCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine?
The InChIKey is MXPBJSXZWKHWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F9N/c1-3-5-7-22(8-6-4-2)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-8H2,1-2H3.
What are the key properties of N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine?
N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine has a molecular weight of 347.27 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1,1,2,2,3,3,4,4,4-nonafluorobutan-1-amine is sourced from PubChem (CID 86154332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).