N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide

C17H18FNO2 — CID 3504592

IUPACN-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide
SMILESCC(=O)C1=C(NC(=O)c2ccc(F)cc2)CC2C1C2(C)C
InChIInChI=1S/C17H18FNO2/c1-9(20)14-13(8-12-15(14)17(12,2)3)19-16(21)10-4-6-11(18)7-5-10/h4-7,12,15H,8H2,1-3H3,(H,19,21)
InChIKeyLFGTVYBDYOONMK-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.07
Rot. Bonds3

About N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide

N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide (PubChem CID 3504592) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide
PubChem CID3504592
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC NameN-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide
SMILESCC(=O)C1=C(NC(=O)c2ccc(F)cc2)CC2C1C2(C)C
InChIInChI=1S/C17H18FNO2/c1-9(20)14-13(8-12-15(14)17(12,2)3)19-16(21)10-4-6-11(18)7-5-10/h4-7,12,15H,8H2,1-3H3,(H,19,21)
InChIKeyLFGTVYBDYOONMK-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide?
The IUPAC name of N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide (CID 3504592) is N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide.
What is the SMILES notation for N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide?
The canonical SMILES for N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide is CC(=O)C1=C(NC(=O)c2ccc(F)cc2)CC2C1C2(C)C.
What is the InChIKey of N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide?
The InChIKey is LFGTVYBDYOONMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-9(20)14-13(8-12-15(14)17(12,2)3)19-16(21)10-4-6-11(18)7-5-10/h4-7,12,15H,8H2,1-3H3,(H,19,21).
What are the key properties of N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide?
N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide has a molecular weight of 287.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)-4-fluorobenzamide is sourced from PubChem (CID 3504592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).