tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate

C11H19ClF3NO2 — CID 142730965

IUPACtert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC(Cl)CC(F)(F)F
InChIInChI=1S/C11H19ClF3NO2/c1-10(2,3)18-9(17)16-6-4-5-8(12)7-11(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyKICHIWYHILDOGN-UHFFFAOYSA-N
MW289.73 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate

tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate (PubChem CID 142730965) has the molecular formula C11H19ClF3NO2 and a molecular weight of 289.73 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate
PubChem CID142730965
Molecular FormulaC11H19ClF3NO2
Molecular Weight289.73 g/mol
Exact Mass289.11
IUPAC Nametert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC(Cl)CC(F)(F)F
InChIInChI=1S/C11H19ClF3NO2/c1-10(2,3)18-9(17)16-6-4-5-8(12)7-11(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyKICHIWYHILDOGN-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5,5,5-trifluoropentyl)carbamate
CID 115486659
tert-butyl N-(3-chloro-2-fluoro-2-methylpropyl)carbamate
CID 163929056
tert-butyl N-(2,2-difluorohexyl)carbamate
CID 166470952
tert-butyl N-(4,4-difluoropentyl)carbamate
CID 131209432
tert-butyl N-(2-chloro-3,3,3-trifluoropropyl)carbamate
CID 165934749
tert-butyl N-(2-chloro-3,3-difluorobutyl)carbamate
CID 167719548
tert-butyl N-[6-chloro-5-(dimethylamino)hexyl]carbamate
CID 19044908
tert-Butyl (4-chlorobutyl)carbamate
CID 19758183
tert-Butyl (4-chlorocyclohexyl)carbamate
CID 45156749
tert-Butyl (6-chlorohexyl)carbamate
CID 85973225
(2,5-Dichloro-pentyl)-carbamic acid tert-butyl ester
CID 86088783
tert-Butyl (5-chloropentyl)carbamate
CID 87250102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate?
The IUPAC name of tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate (CID 142730965) is tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate?
The canonical SMILES for tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate is CC(C)(C)OC(=O)NCCCC(Cl)CC(F)(F)F.
What is the InChIKey of tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate?
The InChIKey is KICHIWYHILDOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO2/c1-10(2,3)18-9(17)16-6-4-5-8(12)7-11(13,14)15/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate?
tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate has a molecular weight of 289.73 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-6,6,6-trifluorohexyl)carbamate is sourced from PubChem (CID 142730965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).