N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine

C12H15F4NO — CID 103290342

IUPACN-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine
SMILESCCC(C)NCCOc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H15F4NO/c1-3-7(2)17-4-5-18-12-10(15)8(13)6-9(14)11(12)16/h6-7,17H,3-5H2,1-2H3
InChIKeyOQTXKGXMJJCQOG-UHFFFAOYSA-N
MW265.25 g/mol
LogP3.01
Rot. Bonds6

About N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine

N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine (PubChem CID 103290342) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine
PubChem CID103290342
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC NameN-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine
SMILESCCC(C)NCCOc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H15F4NO/c1-3-7(2)17-4-5-18-12-10(15)8(13)6-9(14)11(12)16/h6-7,17H,3-5H2,1-2H3
InChIKeyOQTXKGXMJJCQOG-UHFFFAOYSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine?
The IUPAC name of N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine (CID 103290342) is N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine.
What is the SMILES notation for N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine?
The canonical SMILES for N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine is CCC(C)NCCOc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine?
The InChIKey is OQTXKGXMJJCQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO/c1-3-7(2)17-4-5-18-12-10(15)8(13)6-9(14)11(12)16/h6-7,17H,3-5H2,1-2H3.
What are the key properties of N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine?
N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine has a molecular weight of 265.25 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine is sourced from PubChem (CID 103290342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).