N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide

C17H21FN2O — CID 9235678

IUPACN-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide
SMILESO=C(N/N=C1/CC[C@@H]2CCCC[C@H]2C1)c1ccccc1F
InChIInChI=1S/C17H21FN2O/c18-16-8-4-3-7-15(16)17(21)20-19-14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,21)/b19-14-/t12-,13-/m0/s1
InChIKeyBJGVNDZDACHIKE-WCBKCDEZSA-N
MW288.37 g/mol
LogP3.90
Rot. Bonds2

About N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide

N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide (PubChem CID 9235678) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide
PubChem CID9235678
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC NameN-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide
SMILESO=C(N/N=C1/CC[C@@H]2CCCC[C@H]2C1)c1ccccc1F
InChIInChI=1S/C17H21FN2O/c18-16-8-4-3-7-15(16)17(21)20-19-14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,21)/b19-14-/t12-,13-/m0/s1
InChIKeyBJGVNDZDACHIKE-WCBKCDEZSA-N
XLogP3.90
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-methylbenzamide
CID 9175166
N-[(Z)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]pyridine-3-carboxamide
CID 9059815
[(Z)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylideneamino]urea
CID 5358799
N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233201
2-fluoro-N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]benzamide
CID 579792
N'-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-N-(4-methylphenyl)oxamide
CID 9179917
N-[(Z)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-propan-2-yloxybenzamide
CID 9215377
2-methyl-N-[(3-methylcyclohexylidene)amino]benzamide
CID 4165191
2-fluoro-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]benzamide
CID 7529998
4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 9012915
2-fluoro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328031
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-2-fluorobenzamide
CID 4059323

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide?
The IUPAC name of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide (CID 9235678) is N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide.
What is the SMILES notation for N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide?
The canonical SMILES for N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide is O=C(N/N=C1/CC[C@@H]2CCCC[C@H]2C1)c1ccccc1F.
What is the InChIKey of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide?
The InChIKey is BJGVNDZDACHIKE-WCBKCDEZSA-N. The full InChI is InChI=1S/C17H21FN2O/c18-16-8-4-3-7-15(16)17(21)20-19-14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,20,21)/b19-14-/t12-,13-/m0/s1.
What are the key properties of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide?
N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide has a molecular weight of 288.37 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide is sourced from PubChem (CID 9235678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).