N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide

C18H19FN2O — CID 6895131

IUPACN-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide
SMILESCC(C)(C)c1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C18H19FN2O/c1-18(2,3)15-9-7-13(8-10-15)12-20-21-17(22)14-5-4-6-16(19)11-14/h4-12H,1-3H3,(H,21,22)/b20-12+
InChIKeyURGURNRGRDMWSL-UDWIEESQSA-N
MW298.36 g/mol
LogP3.89
Rot. Bonds3

About N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide

N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide (PubChem CID 6895131) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide
PubChem CID6895131
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC NameN-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide
SMILESCC(C)(C)c1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C18H19FN2O/c1-18(2,3)15-9-7-13(8-10-15)12-20-21-17(22)14-5-4-6-16(19)11-14/h4-12H,1-3H3,(H,21,22)/b20-12+
InChIKeyURGURNRGRDMWSL-UDWIEESQSA-N
XLogP3.89
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.89
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

4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5391553
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
3-fluoro-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5412010
3-fluoro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4031826
3-fluoro-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]benzamide
CID 136828048
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
N-[(E)-(3-bromophenyl)methylideneamino]-3-fluorobenzamide
CID 5332626
3-chloro-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771424
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
3-acetamido-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771273
N-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-chlorobenzamide
CID 5004235

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide?
The IUPAC name of N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide (CID 6895131) is N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide.
What is the SMILES notation for N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide?
The canonical SMILES for N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide is CC(C)(C)c1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide?
The InChIKey is URGURNRGRDMWSL-UDWIEESQSA-N. The full InChI is InChI=1S/C18H19FN2O/c1-18(2,3)15-9-7-13(8-10-15)12-20-21-17(22)14-5-4-6-16(19)11-14/h4-12H,1-3H3,(H,21,22)/b20-12+.
What are the key properties of N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide?
N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide has a molecular weight of 298.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide is sourced from PubChem (CID 6895131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).