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

C15H19F2NO3 — CID 131747726

IUPACbutyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate
SMILESCCCCOC(=O)NCCCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C15H19F2NO3/c1-2-3-9-21-15(20)18-8-4-5-14(19)12-10-11(16)6-7-13(12)17/h6-7,10H,2-5,8-9H2,1H3,(H,18,20)
InChIKeyQOUCZSPHDIHBCC-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.45
Rot. Bonds8

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

butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate (PubChem CID 131747726) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate
PubChem CID131747726
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Namebutyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate
SMILESCCCCOC(=O)NCCCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C15H19F2NO3/c1-2-3-9-21-15(20)18-8-4-5-14(19)12-10-11(16)6-7-13(12)17/h6-7,10H,2-5,8-9H2,1H3,(H,18,20)
InChIKeyQOUCZSPHDIHBCC-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate?
The IUPAC name of butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate (CID 131747726) is butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate.
What is the SMILES notation for butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate?
The canonical SMILES for butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate is CCCCOC(=O)NCCCC(=O)c1cc(F)ccc1F.
What is the InChIKey of butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate?
The InChIKey is QOUCZSPHDIHBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-2-3-9-21-15(20)18-8-4-5-14(19)12-10-11(16)6-7-13(12)17/h6-7,10H,2-5,8-9H2,1H3,(H,18,20).
What are the key properties of butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate?
butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate has a molecular weight of 299.32 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-(2,5-difluorophenyl)-4-oxobutyl]carbamate is sourced from PubChem (CID 131747726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).