N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine

C13H27F2NO2 — CID 161036346

IUPACN-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine
SMILESCCCOCCOCC(F)(F)CCNC(C)(C)C
InChIInChI=1S/C13H27F2NO2/c1-5-8-17-9-10-18-11-13(14,15)6-7-16-12(2,3)4/h16H,5-11H2,1-4H3
InChIKeyBEWJTZZVZBOBOE-UHFFFAOYSA-N
MW267.36 g/mol
LogP2.84
Rot. Bonds10

About N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine

N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine (PubChem CID 161036346) has the molecular formula C13H27F2NO2 and a molecular weight of 267.36 g/mol. Its IUPAC name is N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine
PubChem CID161036346
Molecular FormulaC13H27F2NO2
Molecular Weight267.36 g/mol
Exact Mass267.20
IUPAC NameN-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine
SMILESCCCOCCOCC(F)(F)CCNC(C)(C)C
InChIInChI=1S/C13H27F2NO2/c1-5-8-17-9-10-18-11-13(14,15)6-7-16-12(2,3)4/h16H,5-11H2,1-4H3
InChIKeyBEWJTZZVZBOBOE-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine?
The IUPAC name of N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine (CID 161036346) is N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine.
What is the SMILES notation for N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine?
The canonical SMILES for N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine is CCCOCCOCC(F)(F)CCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine?
The InChIKey is BEWJTZZVZBOBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F2NO2/c1-5-8-17-9-10-18-11-13(14,15)6-7-16-12(2,3)4/h16H,5-11H2,1-4H3.
What are the key properties of N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine?
N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine has a molecular weight of 267.36 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine is sourced from PubChem (CID 161036346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).