N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide

C22H20ClF3N2O — CID 118715804

IUPACN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1cc2c(cc1C)C(Cl)=C(/C=N/NC(=O)c1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C22H20ClF3N2O/c1-13-9-15-5-3-7-17(20(23)19(15)10-14(13)2)12-27-28-21(29)16-6-4-8-18(11-16)22(24,25)26/h4,6,8-12H,3,5,7H2,1-2H3,(H,28,29)/b27-12+
InChIKeyHQYQMNLGMDCDGS-KKMKTNMSSA-N
MW420.86 g/mol
LogP6.02
Rot. Bonds3

About N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide

N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 118715804) has the molecular formula C22H20ClF3N2O and a molecular weight of 420.86 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID118715804
Molecular FormulaC22H20ClF3N2O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1cc2c(cc1C)C(Cl)=C(/C=N/NC(=O)c1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C22H20ClF3N2O/c1-13-9-15-5-3-7-17(20(23)19(15)10-14(13)2)12-27-28-21(29)16-6-4-8-18(11-16)22(24,25)26/h4,6,8-12H,3,5,7H2,1-2H3,(H,28,29)/b27-12+
InChIKeyHQYQMNLGMDCDGS-KKMKTNMSSA-N
XLogP6.02
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 56.02
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

5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 118715777
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 118715798
N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 3750911
N-[(3-chloro-2-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 142499205
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 4620646
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137031731
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080514
4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541
N-[(E)-(4-iodophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211160
N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 50865573
N-[(3-bromo-2-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 142499236
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 135546449

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide (CID 118715804) is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide is Cc1cc2c(cc1C)C(Cl)=C(/C=N/NC(=O)c1cccc(C(F)(F)F)c1)CCC2.
What is the InChIKey of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is HQYQMNLGMDCDGS-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H20ClF3N2O/c1-13-9-15-5-3-7-17(20(23)19(15)10-14(13)2)12-27-28-21(29)16-6-4-8-18(11-16)22(24,25)26/h4,6,8-12H,3,5,7H2,1-2H3,(H,28,29)/b27-12+.
What are the key properties of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 420.86 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118715804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).