6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide

C21H32FNO — CID 162525701

IUPAC6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1CCF.NC=O
InChIInChI=1S/C20H29F.CH3NO/c1-15-11-20(17-7-5-4-6-8-17)13-16(18(15)9-10-21)12-19(2,3)14-20;2-1-3/h4-8,15-16,18H,9-14H2,1-3H3;1H,(H2,2,3)
InChIKeyQMJXTSDWNXTZPB-UHFFFAOYSA-N
MW333.49 g/mol
LogP4.87
Rot. Bonds3

About 6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide

6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide (PubChem CID 162525701) has the molecular formula C21H32FNO and a molecular weight of 333.49 g/mol. Its IUPAC name is 6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide.

Molecular Properties

Compound Name6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
PubChem CID162525701
Molecular FormulaC21H32FNO
Molecular Weight333.49 g/mol
Exact Mass333.25
IUPAC Name6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide
SMILESCC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1CCF.NC=O
InChIInChI=1S/C20H29F.CH3NO/c1-15-11-20(17-7-5-4-6-8-17)13-16(18(15)9-10-21)12-19(2,3)14-20;2-1-3/h4-8,15-16,18H,9-14H2,1-3H3;1H,(H2,2,3)
InChIKeyQMJXTSDWNXTZPB-UHFFFAOYSA-N
XLogP4.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide?
The IUPAC name of 6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide (CID 162525701) is 6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide.
What is the SMILES notation for 6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide?
The canonical SMILES for 6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide is CC1CC2(c3ccccc3)CC(CC(C)(C)C2)C1CCF.NC=O.
What is the InChIKey of 6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide?
The InChIKey is QMJXTSDWNXTZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F.CH3NO/c1-15-11-20(17-7-5-4-6-8-17)13-16(18(15)9-10-21)12-19(2,3)14-20;2-1-3/h4-8,15-16,18H,9-14H2,1-3H3;1H,(H2,2,3).
What are the key properties of 6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide?
6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide has a molecular weight of 333.49 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoroethyl)-3,3,7-trimethyl-1-phenylbicyclo[3.3.1]nonane;formamide is sourced from PubChem (CID 162525701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).