tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate

C15H18F2N2O2 — CID 118903327

IUPACtert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=Cc2c(F)cc(N)cc2F)C1
InChIInChI=1S/C15H18F2N2O2/c1-15(2,3)21-14(20)19-7-9(8-19)4-11-12(16)5-10(18)6-13(11)17/h4-6H,7-8,18H2,1-3H3
InChIKeyDMJZKGNMGWURDG-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate

tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate (PubChem CID 118903327) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
PubChem CID118903327
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nametert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=Cc2c(F)cc(N)cc2F)C1
InChIInChI=1S/C15H18F2N2O2/c1-15(2,3)21-14(20)19-7-9(8-19)4-11-12(16)5-10(18)6-13(11)17/h4-6H,7-8,18H2,1-3H3
InChIKeyDMJZKGNMGWURDG-UHFFFAOYSA-N
XLogP3.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
CID 170959890
tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate
CID 163263064
tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
CID 68851855
tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate
CID 126844512
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate
CID 178111885
tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 138985880
tert-butyl 4-(4-amino-2-fluoro-6-methoxyphenyl)piperidine-1-carboxylate
CID 166168193
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate
CID 123535754
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate (CID 118903327) is tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=Cc2c(F)cc(N)cc2F)C1.
What is the InChIKey of tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate?
The InChIKey is DMJZKGNMGWURDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-15(2,3)21-14(20)19-7-9(8-19)4-11-12(16)5-10(18)6-13(11)17/h4-6H,7-8,18H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate?
tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate is sourced from PubChem (CID 118903327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).