2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine

C9H17FN2 — CID 57053356

IUPAC2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine
SMILES[H]/N=C1\CCN(CCC(C)C)C1F
InChIInChI=1S/C9H17FN2/c1-7(2)3-5-12-6-4-8(11)9(12)10/h7,9,11H,3-6H2,1-2H3/b11-8+
InChIKeySSWQIAFGPPCABB-DHZHZOJOSA-N
MW172.25 g/mol
LogP2.05
Rot. Bonds3

About 2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine

2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine (PubChem CID 57053356) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine.

Molecular Properties

Compound Name2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine
PubChem CID57053356
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine
SMILES[H]/N=C1\CCN(CCC(C)C)C1F
InChIInChI=1S/C9H17FN2/c1-7(2)3-5-12-6-4-8(11)9(12)10/h7,9,11H,3-6H2,1-2H3/b11-8+
InChIKeySSWQIAFGPPCABB-DHZHZOJOSA-N
XLogP2.05
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine?
The IUPAC name of 2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine (CID 57053356) is 2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine.
What is the SMILES notation for 2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine?
The canonical SMILES for 2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine is [H]/N=C1\CCN(CCC(C)C)C1F.
What is the InChIKey of 2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine?
The InChIKey is SSWQIAFGPPCABB-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H17FN2/c1-7(2)3-5-12-6-4-8(11)9(12)10/h7,9,11H,3-6H2,1-2H3/b11-8+.
What are the key properties of 2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine?
2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine has a molecular weight of 172.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(3-methylbutyl)pyrrolidin-3-imine is sourced from PubChem (CID 57053356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).