3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine

C13H26F3NO — CID 62530732

IUPAC3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
SMILESCC(C)CNCC(CCOCC(F)(F)F)C(C)C
InChIInChI=1S/C13H26F3NO/c1-10(2)7-17-8-12(11(3)4)5-6-18-9-13(14,15)16/h10-12,17H,5-9H2,1-4H3
InChIKeyNGTBXGOSWOBFSP-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.47
Rot. Bonds9

About 3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine

3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine (PubChem CID 62530732) has the molecular formula C13H26F3NO and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
PubChem CID62530732
Molecular FormulaC13H26F3NO
Molecular Weight269.35 g/mol
Exact Mass269.20
IUPAC Name3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
SMILESCC(C)CNCC(CCOCC(F)(F)F)C(C)C
InChIInChI=1S/C13H26F3NO/c1-10(2)7-17-8-12(11(3)4)5-6-18-9-13(14,15)16/h10-12,17H,5-9H2,1-4H3
InChIKeyNGTBXGOSWOBFSP-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
The IUPAC name of 3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine (CID 62530732) is 3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine is CC(C)CNCC(CCOCC(F)(F)F)C(C)C.
What is the InChIKey of 3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
The InChIKey is NGTBXGOSWOBFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO/c1-10(2)7-17-8-12(11(3)4)5-6-18-9-13(14,15)16/h10-12,17H,5-9H2,1-4H3.
What are the key properties of 3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine?
3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine has a molecular weight of 269.35 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine is sourced from PubChem (CID 62530732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).