[1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate

C19H19F2NO2 — CID 2799902

IUPAC[1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate
SMILESCC(=NOC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H19F2NO2/c1-12(14-7-10-16(20)17(21)11-14)22-24-18(23)13-5-8-15(9-6-13)19(2,3)4/h5-11H,1-4H3
InChIKeyAIAPFKPYVQXALU-UHFFFAOYSA-N
MW331.36 g/mol
LogP4.84
Rot. Bonds3

About [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate

[1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate (PubChem CID 2799902) has the molecular formula C19H19F2NO2 and a molecular weight of 331.36 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate
PubChem CID2799902
Molecular FormulaC19H19F2NO2
Molecular Weight331.36 g/mol
Exact Mass331.14
IUPAC Name[1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate
SMILESCC(=NOC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H19F2NO2/c1-12(14-7-10-16(20)17(21)11-14)22-24-18(23)13-5-8-15(9-6-13)19(2,3)4/h5-11H,1-4H3
InChIKeyAIAPFKPYVQXALU-UHFFFAOYSA-N
XLogP4.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
CID 4574737
3,4-difluorobenzenecarboperoxoic acid
CID 171800921
alumane;carboxy 4-tert-butylbenzoate
CID 174594858
1-(3,4-difluorophenyl)-2-methoxy-2-methylpropan-1-one
CID 79197155
[(E)-1-(2-hydroxyphenyl)ethylideneamino] 4-chlorobenzoate
CID 135520583
2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyacetic acid
CID 58663104
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
(cyclododecylideneamino) 4-tert-butylbenzoate
CID 5211704
N-[(E)-1-(3,4-difluorophenyl)ethylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998227
1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone
CID 43235464
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate?
The IUPAC name of [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate (CID 2799902) is [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate.
What is the SMILES notation for [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate?
The canonical SMILES for [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate is CC(=NOC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate?
The InChIKey is AIAPFKPYVQXALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO2/c1-12(14-7-10-16(20)17(21)11-14)22-24-18(23)13-5-8-15(9-6-13)19(2,3)4/h5-11H,1-4H3.
What are the key properties of [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate?
[1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate has a molecular weight of 331.36 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate is sourced from PubChem (CID 2799902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).