tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate

C9H16ClF2NO2 — CID 107491184

IUPACtert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCl)CC(F)F
InChIInChI=1S/C9H16ClF2NO2/c1-9(2,3)15-8(14)13(5-4-10)6-7(11)12/h7H,4-6H2,1-3H3
InChIKeyOEJBTXZQMNDCKV-UHFFFAOYSA-N
MW243.68 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate

tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate (PubChem CID 107491184) has the molecular formula C9H16ClF2NO2 and a molecular weight of 243.68 g/mol. Its IUPAC name is tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate
PubChem CID107491184
Molecular FormulaC9H16ClF2NO2
Molecular Weight243.68 g/mol
Exact Mass243.08
IUPAC Nametert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCl)CC(F)F
InChIInChI=1S/C9H16ClF2NO2/c1-9(2,3)15-8(14)13(5-4-10)6-7(11)12/h7H,4-6H2,1-3H3
InChIKeyOEJBTXZQMNDCKV-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate (CID 107491184) is tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCCl)CC(F)F.
What is the InChIKey of tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate?
The InChIKey is OEJBTXZQMNDCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF2NO2/c1-9(2,3)15-8(14)13(5-4-10)6-7(11)12/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate?
tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate has a molecular weight of 243.68 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 107491184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).