butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate

C17H25BrFNO2 — CID 70956515

IUPACbutyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate
SMILESCCCCOC(=O)N(CCC(C)C)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C17H25BrFNO2/c1-4-5-10-22-17(21)20(9-8-13(2)3)12-14-6-7-15(18)16(19)11-14/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeyAMUITUIAAOQPPQ-UHFFFAOYSA-N
MW374.29 g/mol
LogP5.37
Rot. Bonds8

About butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate

butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate (PubChem CID 70956515) has the molecular formula C17H25BrFNO2 and a molecular weight of 374.29 g/mol. Its IUPAC name is butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Namebutyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate
PubChem CID70956515
Molecular FormulaC17H25BrFNO2
Molecular Weight374.29 g/mol
Exact Mass373.11
IUPAC Namebutyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate
SMILESCCCCOC(=O)N(CCC(C)C)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C17H25BrFNO2/c1-4-5-10-22-17(21)20(9-8-13(2)3)12-14-6-7-15(18)16(19)11-14/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeyAMUITUIAAOQPPQ-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.29
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate?
The IUPAC name of butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate (CID 70956515) is butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate.
What is the SMILES notation for butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate?
The canonical SMILES for butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate is CCCCOC(=O)N(CCC(C)C)Cc1ccc(Br)c(F)c1.
What is the InChIKey of butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate?
The InChIKey is AMUITUIAAOQPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO2/c1-4-5-10-22-17(21)20(9-8-13(2)3)12-14-6-7-15(18)16(19)11-14/h6-7,11,13H,4-5,8-10,12H2,1-3H3.
What are the key properties of butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate?
butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate has a molecular weight of 374.29 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 70956515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).