3,3-difluoro-N-propa-1,2-dienylpentan-1-amine

C8H13F2N — CID 135202513

IUPAC3,3-difluoro-N-propa-1,2-dienylpentan-1-amine
SMILESC=C=CNCCC(F)(F)CC
InChIInChI=1S/C8H13F2N/c1-3-6-11-7-5-8(9,10)4-2/h6,11H,1,4-5,7H2,2H3
InChIKeyFJTNPJGGGXAUFS-UHFFFAOYSA-N
MW161.19 g/mol
LogP2.31
Rot. Bonds5

About 3,3-difluoro-N-propa-1,2-dienylpentan-1-amine

3,3-difluoro-N-propa-1,2-dienylpentan-1-amine (PubChem CID 135202513) has the molecular formula C8H13F2N and a molecular weight of 161.19 g/mol. Its IUPAC name is 3,3-difluoro-N-propa-1,2-dienylpentan-1-amine.

Molecular Properties

Compound Name3,3-difluoro-N-propa-1,2-dienylpentan-1-amine
PubChem CID135202513
Molecular FormulaC8H13F2N
Molecular Weight161.19 g/mol
Exact Mass161.10
IUPAC Name3,3-difluoro-N-propa-1,2-dienylpentan-1-amine
SMILESC=C=CNCCC(F)(F)CC
InChIInChI=1S/C8H13F2N/c1-3-6-11-7-5-8(9,10)4-2/h6,11H,1,4-5,7H2,2H3
InChIKeyFJTNPJGGGXAUFS-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-difluoro-N-propa-1,2-dienylpentan-1-amine?
The IUPAC name of 3,3-difluoro-N-propa-1,2-dienylpentan-1-amine (CID 135202513) is 3,3-difluoro-N-propa-1,2-dienylpentan-1-amine.
What is the SMILES notation for 3,3-difluoro-N-propa-1,2-dienylpentan-1-amine?
The canonical SMILES for 3,3-difluoro-N-propa-1,2-dienylpentan-1-amine is C=C=CNCCC(F)(F)CC.
What is the InChIKey of 3,3-difluoro-N-propa-1,2-dienylpentan-1-amine?
The InChIKey is FJTNPJGGGXAUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N/c1-3-6-11-7-5-8(9,10)4-2/h6,11H,1,4-5,7H2,2H3.
What are the key properties of 3,3-difluoro-N-propa-1,2-dienylpentan-1-amine?
3,3-difluoro-N-propa-1,2-dienylpentan-1-amine has a molecular weight of 161.19 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-propa-1,2-dienylpentan-1-amine is sourced from PubChem (CID 135202513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).