2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine

C15H27F2N — CID 114225155

IUPAC2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
SMILESC=CC(C)(CNCC(C)C)CC1CCC(F)(F)C1
InChIInChI=1S/C15H27F2N/c1-5-14(4,11-18-10-12(2)3)8-13-6-7-15(16,17)9-13/h5,12-13,18H,1,6-11H2,2-4H3
InChIKeySFQKLEUTEJFERG-UHFFFAOYSA-N
MW259.38 g/mol
LogP4.25
Rot. Bonds7

About 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine

2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine (PubChem CID 114225155) has the molecular formula C15H27F2N and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
PubChem CID114225155
Molecular FormulaC15H27F2N
Molecular Weight259.38 g/mol
Exact Mass259.21
IUPAC Name2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine
SMILESC=CC(C)(CNCC(C)C)CC1CCC(F)(F)C1
InChIInChI=1S/C15H27F2N/c1-5-14(4,11-18-10-12(2)3)8-13-6-7-15(16,17)9-13/h5,12-13,18H,1,6-11H2,2-4H3
InChIKeySFQKLEUTEJFERG-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
The IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine (CID 114225155) is 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine.
What is the SMILES notation for 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
The canonical SMILES for 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine is C=CC(C)(CNCC(C)C)CC1CCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
The InChIKey is SFQKLEUTEJFERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N/c1-5-14(4,11-18-10-12(2)3)8-13-6-7-15(16,17)9-13/h5,12-13,18H,1,6-11H2,2-4H3.
What are the key properties of 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine?
2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine has a molecular weight of 259.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclopentyl)methyl]-2-methyl-N-(2-methylpropyl)but-3-en-1-amine is sourced from PubChem (CID 114225155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).