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

C9H15ClF3NO2 — CID 107492151

IUPACtert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H15ClF3NO2/c1-8(2,3)16-7(15)14(5-4-10)6-9(11,12)13/h4-6H2,1-3H3
InChIKeyZUKHIHKLAFCQRF-UHFFFAOYSA-N
MW261.67 g/mol
LogP3.02
Rot. Bonds3

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

tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 107492151) has the molecular formula C9H15ClF3NO2 and a molecular weight of 261.67 g/mol. Its IUPAC name is tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID107492151
Molecular FormulaC9H15ClF3NO2
Molecular Weight261.67 g/mol
Exact Mass261.07
IUPAC Nametert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H15ClF3NO2/c1-8(2,3)16-7(15)14(5-4-10)6-9(11,12)13/h4-6H2,1-3H3
InChIKeyZUKHIHKLAFCQRF-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
tert-Butyl N-(2-chloroethyl)-N-methylcarbamate
CID 59840485
tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate
CID 107491184
tert-butyl N-(2-chloro-2,2-difluoroethyl)-N-methylcarbamate
CID 165939343
tert-Butyl 4-chloro-3,3-difluoropyrrolidine-1-carboxylate
CID 172868558
tert-butyl N-(2-chloroethyl)-N-propylcarbamate
CID 23067679
tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate
CID 58913381
tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane
CID 143373887
tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane
CID 144802067
tert-butyl N-(2-chloroethyl)-N-methylcarbamate;ethane
CID 153609219
tert-butyl N-(1-chloroethyl)-N-ethylcarbamate
CID 163518777
CID 171722752
CID 171722752

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate (CID 107492151) is tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCCl)CC(F)(F)F.
What is the InChIKey of tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is ZUKHIHKLAFCQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO2/c1-8(2,3)16-7(15)14(5-4-10)6-9(11,12)13/h4-6H2,1-3H3.
What are the key properties of tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 261.67 g/mol, XLogP of 3.02, 3 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-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 107492151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).