4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine

C₁₅H₂₉F₂N — CID 114225502

About 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine

4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine (PubChem CID 114225502) has the molecular formula C₁₅H₂₉F₂N and a molecular weight of 261.40 g/mol. Its IUPAC name is 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

• Compound Name: 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine
• PubChem CID: 114225502
• Molecular Formula: C₁₅H₂₉F₂N
• Molecular Weight: 261.40 g/mol
• Exact Mass: 261.23
• IUPAC Name: 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine
• SMILES: CC(C)NCC(C)C(C)CC1CCCC(F)(F)C1
• InChI: InChI=1S/C15H29F2N/c1-11(2)18-10-13(4)12(3)8-14-6-5-7-15(16,17)9-14/h11-14,18H,5-10H2,1-4H3
• InChIKey: PPEPLVUETGYWOS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.40
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine?

The IUPAC name of 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine (CID 114225502) is 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine.

What is the SMILES notation for 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine?

The canonical SMILES for 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine is CC(C)NCC(C)C(C)CC1CCCC(F)(F)C1.

What is the InChIKey of 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine?

The InChIKey is PPEPLVUETGYWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F2N/c1-11(2)18-10-13(4)12(3)8-14-6-5-7-15(16,17)9-14/h11-14,18H,5-10H2,1-4H3.

What are the key properties of 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine?

4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine has a molecular weight of 261.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 114225502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114225502 — identifiers, structure, computed properties (public domain)

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