3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane

C12H25F2N — CID 177353262

IUPAC3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane
SMILESCC.CC.CC(C)C1=CCNCC1(F)F
InChIInChI=1S/C8H13F2N.2C2H6/c1-6(2)7-3-4-11-5-8(7,9)10;2*1-2/h3,6,11H,4-5H2,1-2H3;2*1-2H3
InChIKeyVCRHYUQNTQRIIF-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.86
Rot. Bonds1

About 3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane

3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane (PubChem CID 177353262) has the molecular formula C12H25F2N and a molecular weight of 221.33 g/mol. Its IUPAC name is 3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane.

Molecular Properties

Compound Name3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane
PubChem CID177353262
Molecular FormulaC12H25F2N
Molecular Weight221.33 g/mol
Exact Mass221.20
IUPAC Name3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane
SMILESCC.CC.CC(C)C1=CCNCC1(F)F
InChIInChI=1S/C8H13F2N.2C2H6/c1-6(2)7-3-4-11-5-8(7,9)10;2*1-2/h3,6,11H,4-5H2,1-2H3;2*1-2H3
InChIKeyVCRHYUQNTQRIIF-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.86
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 3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane?
The IUPAC name of 3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane (CID 177353262) is 3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane.
What is the SMILES notation for 3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane?
The canonical SMILES for 3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane is CC.CC.CC(C)C1=CCNCC1(F)F.
What is the InChIKey of 3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane?
The InChIKey is VCRHYUQNTQRIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N.2C2H6/c1-6(2)7-3-4-11-5-8(7,9)10;2*1-2/h3,6,11H,4-5H2,1-2H3;2*1-2H3.
What are the key properties of 3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane?
3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane has a molecular weight of 221.33 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-propan-2-yl-2,6-dihydro-1H-pyridine;ethane is sourced from PubChem (CID 177353262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).