tert-butyl N-(3,3-difluorobutyl)carbamate

C9H17F2NO2 — CID 119056940

IUPACtert-butyl N-(3,3-difluorobutyl)carbamate
SMILESCC(F)(F)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17F2NO2/c1-8(2,3)14-7(13)12-6-5-9(4,10)11/h5-6H2,1-4H3,(H,12,13)
InChIKeyPHOFHBVHGHCCCA-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl N-(3,3-difluorobutyl)carbamate

tert-butyl N-(3,3-difluorobutyl)carbamate (PubChem CID 119056940) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is tert-butyl N-(3,3-difluorobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-difluorobutyl)carbamate
PubChem CID119056940
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Nametert-butyl N-(3,3-difluorobutyl)carbamate
SMILESCC(F)(F)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17F2NO2/c1-8(2,3)14-7(13)12-6-5-9(4,10)11/h5-6H2,1-4H3,(H,12,13)
InChIKeyPHOFHBVHGHCCCA-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-difluorobutyl)carbamate?
The IUPAC name of tert-butyl N-(3,3-difluorobutyl)carbamate (CID 119056940) is tert-butyl N-(3,3-difluorobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3-difluorobutyl)carbamate?
The canonical SMILES for tert-butyl N-(3,3-difluorobutyl)carbamate is CC(F)(F)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3,3-difluorobutyl)carbamate?
The InChIKey is PHOFHBVHGHCCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-8(2,3)14-7(13)12-6-5-9(4,10)11/h5-6H2,1-4H3,(H,12,13).
What are the key properties of tert-butyl N-(3,3-difluorobutyl)carbamate?
tert-butyl N-(3,3-difluorobutyl)carbamate has a molecular weight of 209.24 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-difluorobutyl)carbamate is sourced from PubChem (CID 119056940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).