2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine

C13H16F5N — CID 105013713

IUPAC2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine
SMILESCCC(CC)C(NC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5N/c1-4-6(5-2)13(19-3)7-8(14)10(16)12(18)11(17)9(7)15/h6,13,19H,4-5H2,1-3H3
InChIKeyWAOFQAJOVGGJBK-UHFFFAOYSA-N
MW281.27 g/mol
LogP4.08
Rot. Bonds5

About 2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine

2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine (PubChem CID 105013713) has the molecular formula C13H16F5N and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine.

Molecular Properties

Compound Name2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine
PubChem CID105013713
Molecular FormulaC13H16F5N
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine
SMILESCCC(CC)C(NC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H16F5N/c1-4-6(5-2)13(19-3)7-8(14)10(16)12(18)11(17)9(7)15/h6,13,19H,4-5H2,1-3H3
InChIKeyWAOFQAJOVGGJBK-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine?
The IUPAC name of 2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine (CID 105013713) is 2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine.
What is the SMILES notation for 2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine?
The canonical SMILES for 2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine is CCC(CC)C(NC)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine?
The InChIKey is WAOFQAJOVGGJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N/c1-4-6(5-2)13(19-3)7-8(14)10(16)12(18)11(17)9(7)15/h6,13,19H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine?
2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine has a molecular weight of 281.27 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-amine is sourced from PubChem (CID 105013713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).