N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine

C12H26F2N2O — CID 103208170

IUPACN-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine
SMILESCC(C)CNCCCNCCCOCC(F)F
InChIInChI=1S/C12H26F2N2O/c1-11(2)9-16-6-3-5-15-7-4-8-17-10-12(13)14/h11-12,15-16H,3-10H2,1-2H3
InChIKeyHIHYQMQJJDQTQY-UHFFFAOYSA-N
MW252.35 g/mol
LogP1.88
Rot. Bonds12

About N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine

N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine (PubChem CID 103208170) has the molecular formula C12H26F2N2O and a molecular weight of 252.35 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine
PubChem CID103208170
Molecular FormulaC12H26F2N2O
Molecular Weight252.35 g/mol
Exact Mass252.20
IUPAC NameN-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine
SMILESCC(C)CNCCCNCCCOCC(F)F
InChIInChI=1S/C12H26F2N2O/c1-11(2)9-16-6-3-5-15-7-4-8-17-10-12(13)14/h11-12,15-16H,3-10H2,1-2H3
InChIKeyHIHYQMQJJDQTQY-UHFFFAOYSA-N
XLogP1.88
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
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-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine?
The IUPAC name of N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine (CID 103208170) is N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine is CC(C)CNCCCNCCCOCC(F)F.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine?
The InChIKey is HIHYQMQJJDQTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26F2N2O/c1-11(2)9-16-6-3-5-15-7-4-8-17-10-12(13)14/h11-12,15-16H,3-10H2,1-2H3.
What are the key properties of N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine?
N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine has a molecular weight of 252.35 g/mol, XLogP of 1.88, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)propyl]-N'-(2-methylpropyl)propane-1,3-diamine is sourced from PubChem (CID 103208170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).