butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate

C12H14BrClFNO2 — CID 175792851

IUPACbutyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate
SMILESCCCCOC(=O)NCc1c(F)cc(Br)cc1Cl
InChIInChI=1S/C12H14BrClFNO2/c1-2-3-4-18-12(17)16-7-9-10(14)5-8(13)6-11(9)15/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeyNWGKMPGPTXQEBF-UHFFFAOYSA-N
MW338.60 g/mol
LogP4.27
Rot. Bonds5

About butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate

butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate (PubChem CID 175792851) has the molecular formula C12H14BrClFNO2 and a molecular weight of 338.60 g/mol. Its IUPAC name is butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate
PubChem CID175792851
Molecular FormulaC12H14BrClFNO2
Molecular Weight338.60 g/mol
Exact Mass336.99
IUPAC Namebutyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate
SMILESCCCCOC(=O)NCc1c(F)cc(Br)cc1Cl
InChIInChI=1S/C12H14BrClFNO2/c1-2-3-4-18-12(17)16-7-9-10(14)5-8(13)6-11(9)15/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeyNWGKMPGPTXQEBF-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-2-chloro-6-fluorophenyl)methyl]carbamate?
The IUPAC name of butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate (CID 175792851) is butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate.
What is the SMILES notation for butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate?
The canonical SMILES for butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate is CCCCOC(=O)NCc1c(F)cc(Br)cc1Cl.
What is the InChIKey of butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate?
The InChIKey is NWGKMPGPTXQEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO2/c1-2-3-4-18-12(17)16-7-9-10(14)5-8(13)6-11(9)15/h5-6H,2-4,7H2,1H3,(H,16,17).
What are the key properties of butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate?
butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate has a molecular weight of 338.60 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(4-bromo-2-chloro-6-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 175792851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).