2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene

C19H33F2N — CID 176829876

IUPAC2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
SMILESCC(C)C1=C(C(C)C)C2(CCN(C(C)C)CC2)CC1C(F)F
InChIInChI=1S/C19H33F2N/c1-12(2)16-15(18(20)21)11-19(17(16)13(3)4)7-9-22(10-8-19)14(5)6/h12-15,18H,7-11H2,1-6H3
InChIKeyREJRAWHHAYUCNW-UHFFFAOYSA-N
MW313.48 g/mol
LogP5.37
Rot. Bonds4

About 2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene

2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene (PubChem CID 176829876) has the molecular formula C19H33F2N and a molecular weight of 313.48 g/mol. Its IUPAC name is 2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
PubChem CID176829876
Molecular FormulaC19H33F2N
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
SMILESCC(C)C1=C(C(C)C)C2(CCN(C(C)C)CC2)CC1C(F)F
InChIInChI=1S/C19H33F2N/c1-12(2)16-15(18(20)21)11-19(17(16)13(3)4)7-9-22(10-8-19)14(5)6/h12-15,18H,7-11H2,1-6H3
InChIKeyREJRAWHHAYUCNW-UHFFFAOYSA-N
XLogP5.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine
CID 129227412
1,2,5,6-Tetratert-butyl-4,4-difluoro-2,3-dihydropyridine
CID 172171246
6-Fluoro-2-methyl-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
CID 176829614
(2E)-2-(fluoromethylidene)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
CID 176829744
9-Fluoro-3,10,11-tri(propan-2-yl)-3-azaspiro[5.5]undec-10-ene
CID 176829800
2-Fluoro-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
CID 176829939
(1S,3'R,4S,5R)-3'-fluoro-1',2,3-tri(propan-2-yl)spiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
CID 176830000
10-Fluoro-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
CID 176830002
(1R,3'R,4S,5S)-3'-fluoro-1',2,3-tri(propan-2-yl)spiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
CID 176830086
(3'S,4R)-3'-fluoro-1',2,3-tri(propan-2-yl)spiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
CID 176830093
(1S,3'S,4R,5R)-3'-fluoro-1',2,3-tri(propan-2-yl)spiro[bicyclo[3.1.0]hex-2-ene-4,4'-piperidine]
CID 176830101
6-Fluoro-2,3,4,8-tetramethyl-8-azaspiro[4.5]dec-3-ene
CID 177161789

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene?
The IUPAC name of 2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene (CID 176829876) is 2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for 2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene?
The canonical SMILES for 2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene is CC(C)C1=C(C(C)C)C2(CCN(C(C)C)CC2)CC1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene?
The InChIKey is REJRAWHHAYUCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F2N/c1-12(2)16-15(18(20)21)11-19(17(16)13(3)4)7-9-22(10-8-19)14(5)6/h12-15,18H,7-11H2,1-6H3.
What are the key properties of 2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene?
2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene has a molecular weight of 313.48 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3,4,8-tri(propan-2-yl)-8-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 176829876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).