3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine

C13H28F2N2O2 — CID 166923577

IUPAC3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine
SMILESCC(C)OCCCNCCC(C)OCC(F)(F)CN
InChIInChI=1S/C13H28F2N2O2/c1-11(2)18-8-4-6-17-7-5-12(3)19-10-13(14,15)9-16/h11-12,17H,4-10,16H2,1-3H3
InChIKeyHWCYQDKNZQXLKT-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.78
Rot. Bonds12

About 3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine

3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine (PubChem CID 166923577) has the molecular formula C13H28F2N2O2 and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine
PubChem CID166923577
Molecular FormulaC13H28F2N2O2
Molecular Weight282.37 g/mol
Exact Mass282.21
IUPAC Name3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine
SMILESCC(C)OCCCNCCC(C)OCC(F)(F)CN
InChIInChI=1S/C13H28F2N2O2/c1-11(2)18-8-4-6-17-7-5-12(3)19-10-13(14,15)9-16/h11-12,17H,4-10,16H2,1-3H3
InChIKeyHWCYQDKNZQXLKT-UHFFFAOYSA-N
XLogP1.78
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine?
The IUPAC name of 3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine (CID 166923577) is 3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine.
What is the SMILES notation for 3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine?
The canonical SMILES for 3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine is CC(C)OCCCNCCC(C)OCC(F)(F)CN.
What is the InChIKey of 3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine?
The InChIKey is HWCYQDKNZQXLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28F2N2O2/c1-11(2)18-8-4-6-17-7-5-12(3)19-10-13(14,15)9-16/h11-12,17H,4-10,16H2,1-3H3.
What are the key properties of 3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine?
3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine has a molecular weight of 282.37 g/mol, XLogP of 1.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2,2-difluoropropoxy)-N-(3-propan-2-yloxypropyl)butan-1-amine is sourced from PubChem (CID 166923577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).