N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine

C18H31F8NO — CID 59383793

IUPACN-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine
SMILESCCCCN(CCCC)CCOC(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H31F8NO/c1-5-7-9-27(10-8-6-2)11-12-28-14(13(3)4)16(21,22)18(25,26)17(23,24)15(19)20/h13-15H,5-12H2,1-4H3
InChIKeyAHYDUYCTUYRLJJ-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.10
Rot. Bonds15

About N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine

N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine (PubChem CID 59383793) has the molecular formula C18H31F8NO and a molecular weight of 429.44 g/mol. Its IUPAC name is N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine
PubChem CID59383793
Molecular FormulaC18H31F8NO
Molecular Weight429.44 g/mol
Exact Mass429.23
IUPAC NameN-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine
SMILESCCCCN(CCCC)CCOC(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H31F8NO/c1-5-7-9-27(10-8-6-2)11-12-28-14(13(3)4)16(21,22)18(25,26)17(23,24)15(19)20/h13-15H,5-12H2,1-4H3
InChIKeyAHYDUYCTUYRLJJ-UHFFFAOYSA-N
XLogP6.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine (CID 59383793) is N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine is CCCCN(CCCC)CCOC(C(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine?
The InChIKey is AHYDUYCTUYRLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F8NO/c1-5-7-9-27(10-8-6-2)11-12-28-14(13(3)4)16(21,22)18(25,26)17(23,24)15(19)20/h13-15H,5-12H2,1-4H3.
What are the key properties of N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine?
N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine has a molecular weight of 429.44 g/mol, XLogP of 6.10, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-(4,4,5,5,6,6,7,7-octafluoro-2-methylheptan-3-yl)oxyethyl]butan-1-amine is sourced from PubChem (CID 59383793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).