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

C20H16ClF3N2O — CID 118715793

IUPACN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESO=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF3N2O/c21-18-15(8-3-6-13-5-1-2-10-17(13)18)12-25-26-19(27)14-7-4-9-16(11-14)20(22,23)24/h1-2,4-5,7,9-12H,3,6,8H2,(H,26,27)/b25-12+
InChIKeyVKIYFDAQODUDPP-BRJLIKDPSA-N
MW392.81 g/mol
LogP5.41
Rot. Bonds3

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

N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 118715793) has the molecular formula C20H16ClF3N2O and a molecular weight of 392.81 g/mol. Its IUPAC name is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID118715793
Molecular FormulaC20H16ClF3N2O
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESO=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16ClF3N2O/c21-18-15(8-3-6-13-5-1-2-10-17(13)18)12-25-26-19(27)14-7-4-9-16(11-14)20(22,23)24/h1-2,4-5,7,9-12H,3,6,8H2,(H,26,27)/b25-12+
InChIKeyVKIYFDAQODUDPP-BRJLIKDPSA-N
XLogP5.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide (CID 118715793) is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide is O=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is VKIYFDAQODUDPP-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H16ClF3N2O/c21-18-15(8-3-6-13-5-1-2-10-17(13)18)12-25-26-19(27)14-7-4-9-16(11-14)20(22,23)24/h1-2,4-5,7,9-12H,3,6,8H2,(H,26,27)/b25-12+.
What are the key properties of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 392.81 g/mol, XLogP of 5.41, 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-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118715793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).