tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate

C7H11ClF3NO2 — CID 59790401

IUPACtert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)C(F)(F)F
InChIInChI=1S/C7H11ClF3NO2/c1-6(2,3)14-5(13)12-4(8)7(9,10)11/h4H,1-3H3,(H,12,13)
InChIKeyCZASFQHFBQKQOT-UHFFFAOYSA-N
MW233.62 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate

tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate (PubChem CID 59790401) has the molecular formula C7H11ClF3NO2 and a molecular weight of 233.62 g/mol. Its IUPAC name is tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate
PubChem CID59790401
Molecular FormulaC7H11ClF3NO2
Molecular Weight233.62 g/mol
Exact Mass233.04
IUPAC Nametert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)C(F)(F)F
InChIInChI=1S/C7H11ClF3NO2/c1-6(2,3)14-5(13)12-4(8)7(9,10)11/h4H,1-3H3,(H,12,13)
InChIKeyCZASFQHFBQKQOT-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-chlorobut-2-yn-1-yl)carbamate
CID 14561224
N-Boc-2-chloroethylamine
CID 3795708
Tert-butyl (2,2,2-trifluoroethyl)carbamate
CID 20201352
tert-Butyl (2,2-difluoroethyl)carbamate
CID 79090073
tert-butyl N-(2,2-difluoropropyl)carbamate
CID 88951450
(1,1-difluoro-2-methylpropan-2-yl) N-ethylcarbamate
CID 89382175
(1,1,1-trifluoro-2-methylpropan-2-yl) N-ethylcarbamate
CID 89382192
tert-butyl N-(3-chloro-2-fluoro-2-methylpropyl)carbamate
CID 163929056
tert-butyl N-(1,2,2-trifluoroethyl)carbamate
CID 174457676
1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate
CID 107896060
3-chloropropyl N-(2,2,2-trifluoroethyl)carbamate
CID 116013749
tert-butyl N-(2-chloro-2,2-difluoroethyl)carbamate
CID 165909698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate (CID 59790401) is tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)NC(Cl)C(F)(F)F.
What is the InChIKey of tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate?
The InChIKey is CZASFQHFBQKQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3NO2/c1-6(2,3)14-5(13)12-4(8)7(9,10)11/h4H,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate?
tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate has a molecular weight of 233.62 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-chloro-2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 59790401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).