N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide

C21H13F3N2O2 — CID 101418153

IUPACN-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide
SMILESO=C(/N=C1\C=CC(C(F)(F)F)=C\C1=N/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)16-11-12-17(25-19(27)14-7-3-1-4-8-14)18(13-16)26-20(28)15-9-5-2-6-10-15/h1-13H/b25-17+,26-18+
InChIKeyXWQUNZNXSNNRKZ-RPCRKUJJSA-N
MW382.34 g/mol
LogP4.61
Rot. Bonds2

About N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide

N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide (PubChem CID 101418153) has the molecular formula C21H13F3N2O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide.

Molecular Properties

Compound NameN-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide
PubChem CID101418153
Molecular FormulaC21H13F3N2O2
Molecular Weight382.34 g/mol
Exact Mass382.09
IUPAC NameN-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide
SMILESO=C(/N=C1\C=CC(C(F)(F)F)=C\C1=N/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)16-11-12-17(25-19(27)14-7-3-1-4-8-14)18(13-16)26-20(28)15-9-5-2-6-10-15/h1-13H/b25-17+,26-18+
InChIKeyXWQUNZNXSNNRKZ-RPCRKUJJSA-N
XLogP4.61
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(1E)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide
CID 671836
Benzamide, N-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]-
CID 11043788
N-benzhydrylidenebenzamide
CID 282096
N-[[4-(trifluoromethyl)phenyl]methylidene]benzamide
CID 101433337
N-[(4-fluorophenyl)methylidene]benzamide
CID 10966224
Benzamide, 4-methyl-N-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]-
CID 11011479
N-[(2-fluorophenyl)methylidene]benzamide
CID 71578949
N-[(2R)-2-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene]benzamide
CID 134946117
N-[(2S)-2-fluoro-2-phenylcyclohexylidene]benzamide
CID 134946119
N-benzylidene-4-fluorobenzamide
CID 135079547
N-[[3-(trifluoromethyl)phenyl]methylidene]benzamide
CID 135079733
2-(4-fluorobenzoyl)-6-phenylpyridazin-3(2H)-one
CID 155926213

Frequently Asked Questions

What is the IUPAC name of N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide?
The IUPAC name of N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide (CID 101418153) is N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide.
What is the SMILES notation for N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide?
The canonical SMILES for N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide is O=C(/N=C1\C=CC(C(F)(F)F)=C\C1=N/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide?
The InChIKey is XWQUNZNXSNNRKZ-RPCRKUJJSA-N. The full InChI is InChI=1S/C21H13F3N2O2/c22-21(23,24)16-11-12-17(25-19(27)14-7-3-1-4-8-14)18(13-16)26-20(28)15-9-5-2-6-10-15/h1-13H/b25-17+,26-18+.
What are the key properties of N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide?
N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide has a molecular weight of 382.34 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-benzoylimino-4-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]benzamide is sourced from PubChem (CID 101418153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).