(3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

C18H24F2N2O2 — CID 155325229

IUPAC(3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCC2CC(F)(F)C2)c(C)c1C
InChIInChI=1S/C18H24F2N2O2/c1-5-22(4)11-21-16-7-6-15(12(2)13(16)3)17(23)24-10-14-8-18(19,20)9-14/h6-7,11,14H,5,8-10H2,1-4H3/b21-11+
InChIKeyKNZWKZNMFLXQIT-SRZZPIQSSA-N
MW338.40 g/mol
LogP4.12
Rot. Bonds6

About (3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

(3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (PubChem CID 155325229) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
PubChem CID155325229
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCC2CC(F)(F)C2)c(C)c1C
InChIInChI=1S/C18H24F2N2O2/c1-5-22(4)11-21-16-7-6-15(12(2)13(16)3)17(23)24-10-14-8-18(19,20)9-14/h6-7,11,14H,5,8-10H2,1-4H3/b21-11+
InChIKeyKNZWKZNMFLXQIT-SRZZPIQSSA-N
XLogP4.12
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The IUPAC name of (3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (CID 155325229) is (3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.
What is the SMILES notation for (3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The canonical SMILES for (3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is CCN(C)/C=N/c1ccc(C(=O)OCC2CC(F)(F)C2)c(C)c1C.
What is the InChIKey of (3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The InChIKey is KNZWKZNMFLXQIT-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-5-22(4)11-21-16-7-6-15(12(2)13(16)3)17(23)24-10-14-8-18(19,20)9-14/h6-7,11,14H,5,8-10H2,1-4H3/b21-11+.
What are the key properties of (3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
(3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate has a molecular weight of 338.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is sourced from PubChem (CID 155325229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).