tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate

C9H15F2NO2 — CID 58043108

IUPACtert-butyl 3-(difluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)F)C1
InChIInChI=1S/C9H15F2NO2/c1-9(2,3)14-8(13)12-4-6(5-12)7(10)11/h6-7H,4-5H2,1-3H3
InChIKeyNHKSMFCAJROIRQ-UHFFFAOYSA-N
MW207.22 g/mol
LogP2.12
Rot. Bonds1

About tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate

tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate (PubChem CID 58043108) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)azetidine-1-carboxylate
PubChem CID58043108
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Nametert-butyl 3-(difluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)F)C1
InChIInChI=1S/C9H15F2NO2/c1-9(2,3)14-8(13)12-4-6(5-12)7(10)11/h6-7H,4-5H2,1-3H3
InChIKeyNHKSMFCAJROIRQ-UHFFFAOYSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(tert-Butoxycarbonyl)azetidine
CID 11205910
1-Boc-3-fluoro-3-methylazetidine
CID 55271007
Tert-butyl 3-hydroxy-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986409
Potassium ((1-(tert-butoxycarbonyl)azetidin-3-yl)methyl)trifluoroborate
CID 74787599
Tert-butyl 3-(trifluoroacetyl)azetidine-1-carboxylate
CID 90424256
Tert-butyl 3-(trifluoromethyl)azetidine-1-carboxylate
CID 132602940
Tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
Tert-butyl 3-(2,2-difluoroacetyl)azetidine-1-carboxylate
CID 146075382
Tert-butyl 3-[2-(trifluoromethoxy)ethyl]azetidine-1-carboxylate
CID 176438190
Tert-butyl 3-methylazetidine-1-carboxylate
CID 55267375
N-Boc-2,2,2-trifluoro-N-methylethanamine
CID 17939435
Tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate (CID 58043108) is tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)F)C1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate?
The InChIKey is NHKSMFCAJROIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-9(2,3)14-8(13)12-4-6(5-12)7(10)11/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate?
tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate has a molecular weight of 207.22 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 58043108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).