tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid

C9H17F2NO3 — CID 139467043

IUPACtert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid
SMILESCC(C)(C)N(CCOCC(F)F)C(=O)O
InChIInChI=1S/C9H17F2NO3/c1-9(2,3)12(8(13)14)4-5-15-6-7(10)11/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyTZSVOKFCHGFCSX-UHFFFAOYSA-N
MW225.23 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid

tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid (PubChem CID 139467043) has the molecular formula C9H17F2NO3 and a molecular weight of 225.23 g/mol. Its IUPAC name is tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid
PubChem CID139467043
Molecular FormulaC9H17F2NO3
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Nametert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid
SMILESCC(C)(C)N(CCOCC(F)F)C(=O)O
InChIInChI=1S/C9H17F2NO3/c1-9(2,3)12(8(13)14)4-5-15-6-7(10)11/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyTZSVOKFCHGFCSX-UHFFFAOYSA-N
XLogP2.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid (CID 139467043) is tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid is CC(C)(C)N(CCOCC(F)F)C(=O)O.
What is the InChIKey of tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid?
The InChIKey is TZSVOKFCHGFCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3/c1-9(2,3)12(8(13)14)4-5-15-6-7(10)11/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid?
tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid has a molecular weight of 225.23 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(2,2-difluoroethoxy)ethyl]carbamic acid is sourced from PubChem (CID 139467043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).