N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide

C17H18FNO2 — CID 660151

IUPACN-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide
SMILESC/C(NC(=O)c1ccccc1F)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C17H18FNO2/c1-9(14-13(20)8-11-15(14)17(11,2)3)19-16(21)10-6-4-5-7-12(10)18/h4-7,11,15H,8H2,1-3H3,(H,19,21)/b14-9-/t11-,15-/m1/s1
InChIKeyWYWUNAYYDOLKLE-BPLLEURISA-N
MW287.33 g/mol
LogP3.07
Rot. Bonds2

About N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide

N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide (PubChem CID 660151) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide
PubChem CID660151
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC NameN-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide
SMILESC/C(NC(=O)c1ccccc1F)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C17H18FNO2/c1-9(14-13(20)8-11-15(14)17(11,2)3)19-16(21)10-6-4-5-7-12(10)18/h4-7,11,15H,8H2,1-3H3,(H,19,21)/b14-9-/t11-,15-/m1/s1
InChIKeyWYWUNAYYDOLKLE-BPLLEURISA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-oxo-2,4-diphenylbutan-2-yl)acetamide
CID 2827015
4-Methyl-1H-indeno[1,2-b]pyridine-2,5-dione
CID 457731
N-((1S,5R)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl)-2-fluorobenzamide
CID 660183
(Z)-N-(1-(6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene)ethyl)benzamide
CID 5310864
N-{(1Z)-1-[(1S,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hex-2-ylidene]ethyl}-3-fluorobenzamide
CID 5425141
N-(5-Methyl-3-oxo-1-cyclohexen-1-yl)-3-(trifluoromethyl)-benzamide
CID 164887490
N-(2-Acetyl-6,6-dimethyl-bicyclo[3.1.0]hex-2-en-3-yl)-4-fluoro-benzamide
CID 3504592
10-(4-fluorophenyl)-7,7-dimethyl-7,8-dihydro-5H-indeno[1,2-b]quinoline-9,11(6H,10H)-dione
CID 4456904
4-(2,2-dimethylpropanoyl)-N-(4-fluorobenzoyl)benzamide
CID 10687638
N-((1S,5R)-2-Acetyl-6,6-dimethyl-bicyclo[3.1.0]hex-2-en-3-yl)-4-trifluoromethyl-benzamide
CID 11901242
2-fluoro-N-(5-methyl-3-oxocyclohexen-1-yl)benzamide
CID 168287906
N-(3-oxo-5-propan-2-ylcyclohexen-1-yl)-4-(trifluoromethyl)benzamide
CID 168288034

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide (CID 660151) is N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide is C/C(NC(=O)c1ccccc1F)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide?
The InChIKey is WYWUNAYYDOLKLE-BPLLEURISA-N. The full InChI is InChI=1S/C17H18FNO2/c1-9(14-13(20)8-11-15(14)17(11,2)3)19-16(21)10-6-4-5-7-12(10)18/h4-7,11,15H,8H2,1-3H3,(H,19,21)/b14-9-/t11-,15-/m1/s1.
What are the key properties of N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide?
N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide has a molecular weight of 287.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 660151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).