(3S)-1-(2,2-difluoroethoxy)hexan-3-amine

C₈H₁₇F₂NO — CID 103151205

About (3S)-1-(2,2-difluoroethoxy)hexan-3-amine

(3S)-1-(2,2-difluoroethoxy)hexan-3-amine (PubChem CID 103151205) has the molecular formula C₈H₁₇F₂NO and a molecular weight of 181.23 g/mol. Its IUPAC name is (3S)-1-(2,2-difluoroethoxy)hexan-3-amine.

Molecular Properties

• Compound Name: (3S)-1-(2,2-difluoroethoxy)hexan-3-amine
• PubChem CID: 103151205
• Molecular Formula: C₈H₁₇F₂NO
• Molecular Weight: 181.23 g/mol
• Exact Mass: 181.13
• IUPAC Name: (3S)-1-(2,2-difluoroethoxy)hexan-3-amine
• SMILES: CCC[C@H](N)CCOCC(F)F
• InChI: InChI=1S/C8H17F2NO/c1-2-3-7(11)4-5-12-6-8(9)10/h7-8H,2-6,11H2,1H3/t7-/m0/s1
• InChIKey: OFJIOCWFVDITAQ-ZETCQYMHSA-N
• XLogP: 1.79
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	181.23
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2-difluoroethoxy)hexan-3-amine?

The IUPAC name of (3S)-1-(2,2-difluoroethoxy)hexan-3-amine (CID 103151205) is (3S)-1-(2,2-difluoroethoxy)hexan-3-amine.

What is the SMILES notation for (3S)-1-(2,2-difluoroethoxy)hexan-3-amine?

The canonical SMILES for (3S)-1-(2,2-difluoroethoxy)hexan-3-amine is CCC[C@H](N)CCOCC(F)F.

What is the InChIKey of (3S)-1-(2,2-difluoroethoxy)hexan-3-amine?

The InChIKey is OFJIOCWFVDITAQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17F2NO/c1-2-3-7(11)4-5-12-6-8(9)10/h7-8H,2-6,11H2,1H3/t7-/m0/s1.

What are the key properties of (3S)-1-(2,2-difluoroethoxy)hexan-3-amine?

(3S)-1-(2,2-difluoroethoxy)hexan-3-amine has a molecular weight of 181.23 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2,2-difluoroethoxy)hexan-3-amine is sourced from PubChem (CID 103151205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103151205 — identifiers, structure, computed properties (public domain)

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