2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine

C9H13F2N — CID 142154436

IUPAC2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine
SMILESCC1=CCN2CC(F)(F)CC2C1
InChIInChI=1S/C9H13F2N/c1-7-2-3-12-6-9(10,11)5-8(12)4-7/h2,8H,3-6H2,1H3
InChIKeyKCGSMVRPQBBUMW-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.05
Rot. Bonds

About 2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine

2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine (PubChem CID 142154436) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is 2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine.

Molecular Properties

Compound Name2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine
PubChem CID142154436
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC Name2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine
SMILESCC1=CCN2CC(F)(F)CC2C1
InChIInChI=1S/C9H13F2N/c1-7-2-3-12-6-9(10,11)5-8(12)4-7/h2,8H,3-6H2,1H3
InChIKeyKCGSMVRPQBBUMW-UHFFFAOYSA-N
XLogP2.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
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 2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine?
The IUPAC name of 2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine (CID 142154436) is 2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine.
What is the SMILES notation for 2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine?
The canonical SMILES for 2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine is CC1=CCN2CC(F)(F)CC2C1.
What is the InChIKey of 2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine?
The InChIKey is KCGSMVRPQBBUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N/c1-7-2-3-12-6-9(10,11)5-8(12)4-7/h2,8H,3-6H2,1H3.
What are the key properties of 2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine?
2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine has a molecular weight of 173.21 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine is sourced from PubChem (CID 142154436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).