6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde

C21H28F2S — CID 162525839

IUPAC6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C=S)C2)C1(C)CC(F)F
InChIInChI=1S/C21H28F2S/c1-15-9-21(16-7-5-4-6-8-16)11-17(10-19(2,13-21)14-24)20(15,3)12-18(22)23/h4-8,14-15,17-18H,9-13H2,1-3H3
InChIKeyIGWPJPWPUXBJAB-UHFFFAOYSA-N
MW350.52 g/mol
LogP6.43
Rot. Bonds4

About 6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde

6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde (PubChem CID 162525839) has the molecular formula C21H28F2S and a molecular weight of 350.52 g/mol. Its IUPAC name is 6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde.

Molecular Properties

Compound Name6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
PubChem CID162525839
Molecular FormulaC21H28F2S
Molecular Weight350.52 g/mol
Exact Mass350.19
IUPAC Name6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C=S)C2)C1(C)CC(F)F
InChIInChI=1S/C21H28F2S/c1-15-9-21(16-7-5-4-6-8-16)11-17(10-19(2,13-21)14-24)20(15,3)12-18(22)23/h4-8,14-15,17-18H,9-13H2,1-3H3
InChIKeyIGWPJPWPUXBJAB-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
CID 162525948
3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane
CID 162525772
1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde
CID 166985109
cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
CID 162525919
6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
CID 162525967
3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine
CID 162525292
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 166908419
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide
CID 162525470
6-(2,2-difluoroethyl)-6-ethyl-1-methyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane
CID 162525982
3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
CID 162525807
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione
CID 171762435
6-(3,3-difluoropropyl)-1-methyl-3-phenyltricyclo[3.3.0.03,7]octane
CID 162754580

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde?
The IUPAC name of 6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde (CID 162525839) is 6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde.
What is the SMILES notation for 6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde?
The canonical SMILES for 6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde is CC1CC2(c3ccccc3)CC(CC(C)(C=S)C2)C1(C)CC(F)F.
What is the InChIKey of 6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde?
The InChIKey is IGWPJPWPUXBJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2S/c1-15-9-21(16-7-5-4-6-8-16)11-17(10-19(2,13-21)14-24)20(15,3)12-18(22)23/h4-8,14-15,17-18H,9-13H2,1-3H3.
What are the key properties of 6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde?
6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde has a molecular weight of 350.52 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethyl)-3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde is sourced from PubChem (CID 162525839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).