tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate

C15H20ClF2NO2 — CID 154707015

IUPACtert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CC(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClF2NO2/c1-15(2,3)21-14(20)19-9-11(8-13(17)18)10-4-6-12(16)7-5-10/h4-7,11,13H,8-9H2,1-3H3,(H,19,20)
InChIKeyZWXSLCFQNBHAKH-UHFFFAOYSA-N
MW319.78 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate

tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate (PubChem CID 154707015) has the molecular formula C15H20ClF2NO2 and a molecular weight of 319.78 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate
PubChem CID154707015
Molecular FormulaC15H20ClF2NO2
Molecular Weight319.78 g/mol
Exact Mass319.12
IUPAC Nametert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CC(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClF2NO2/c1-15(2,3)21-14(20)19-9-11(8-13(17)18)10-4-6-12(16)7-5-10/h4-7,11,13H,8-9H2,1-3H3,(H,19,20)
InChIKeyZWXSLCFQNBHAKH-UHFFFAOYSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.78
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate (CID 154707015) is tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate is CC(C)(C)OC(=O)NCC(CC(F)F)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate?
The InChIKey is ZWXSLCFQNBHAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2NO2/c1-15(2,3)21-14(20)19-9-11(8-13(17)18)10-4-6-12(16)7-5-10/h4-7,11,13H,8-9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate?
tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate has a molecular weight of 319.78 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chlorophenyl)-4,4-difluorobutyl]carbamate is sourced from PubChem (CID 154707015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).