formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane

C23H36F3NO — CID 162525840

IUPACformamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1C.CCC(F)(F)F.NC=O
InChIInChI=1S/C19H28.C3H5F3.CH3NO/c1-14-10-19(17-8-6-5-7-9-17)12-16(15(14)2)11-18(3,4)13-19;1-2-3(4,5)6;2-1-3/h5-9,14-16H,10-13H2,1-4H3;2H2,1H3;1H,(H2,2,3)
InChIKeyCAADCXOCEBOCNS-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.49
Rot. Bonds1

About formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane

formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane (PubChem CID 162525840) has the molecular formula C23H36F3NO and a molecular weight of 399.54 g/mol. Its IUPAC name is formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane.

Molecular Properties

Compound Nameformamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane
PubChem CID162525840
Molecular FormulaC23H36F3NO
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Nameformamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1C.CCC(F)(F)F.NC=O
InChIInChI=1S/C19H28.C3H5F3.CH3NO/c1-14-10-19(17-8-6-5-7-9-17)12-16(15(14)2)11-18(3,4)13-19;1-2-3(4,5)6;2-1-3/h5-9,14-16H,10-13H2,1-4H3;2H2,1H3;1H,(H2,2,3)
InChIKeyCAADCXOCEBOCNS-UHFFFAOYSA-N
XLogP6.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
CID 162526001
6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
CID 162525701
3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
CID 162525807
6-(difluoromethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
CID 162525967
3,6,7-trimethyl-3-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane
CID 162525928
3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde;1,3,3-trimethylpiperidin-4-amine
CID 162525292
4-amino-3,3-dimethylpiperidine-1-carbothialdehyde;6-(3-chloropropyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
CID 162525970
3,3,6,6,7-pentamethyl-1-phenylbicyclo[3.3.1]nonane
CID 162525772
N-(4-aminocyclohexyl)formamide;chloroethane;3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
CID 142519942
6-(2-chloroethyl)-3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;methanethioamide
CID 162525948
N-[3-amino-5-[6-(difluoromethyl)-3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl]-2,2-dimethylpentyl]formamide
CID 162526100
cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
CID 162525919

Frequently Asked Questions

What is the IUPAC name of formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane?
The IUPAC name of formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane (CID 162525840) is formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane.
What is the SMILES notation for formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane?
The canonical SMILES for formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane is CC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1C.CCC(F)(F)F.NC=O.
What is the InChIKey of formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane?
The InChIKey is CAADCXOCEBOCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28.C3H5F3.CH3NO/c1-14-10-19(17-8-6-5-7-9-17)12-16(15(14)2)11-18(3,4)13-19;1-2-3(4,5)6;2-1-3/h5-9,14-16H,10-13H2,1-4H3;2H2,1H3;1H,(H2,2,3).
What are the key properties of formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane?
formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane has a molecular weight of 399.54 g/mol, XLogP of 6.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;3,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane;1,1,1-trifluoropropane is sourced from PubChem (CID 162525840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).