tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate

C15H19F2NO3 — CID 121395150

IUPACtert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C15H19F2NO3/c1-15(2,3)21-14(20)18-8-4-5-13(19)11-9-10(16)6-7-12(11)17/h6-7,9H,4-5,8H2,1-3H3,(H,18,20)
InChIKeyQUXRUQHCVUUDHV-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate

tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate (PubChem CID 121395150) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate
PubChem CID121395150
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Nametert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C15H19F2NO3/c1-15(2,3)21-14(20)18-8-4-5-13(19)11-9-10(16)6-7-12(11)17/h6-7,9H,4-5,8H2,1-3H3,(H,18,20)
InChIKeyQUXRUQHCVUUDHV-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate (CID 121395150) is tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate?
The InChIKey is QUXRUQHCVUUDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-15(2,3)21-14(20)18-8-4-5-13(19)11-9-10(16)6-7-12(11)17/h6-7,9H,4-5,8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate?
tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate has a molecular weight of 299.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate is sourced from PubChem (CID 121395150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).