2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate

C15H19BrFNO2 — CID 174599366

IUPAC2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate
SMILESCCC(C)(C)OC(=O)NC1(F)CCc2cc(Br)ccc21
InChIInChI=1S/C15H19BrFNO2/c1-4-14(2,3)20-13(19)18-15(17)8-7-10-9-11(16)5-6-12(10)15/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyLIVKOUIOUSFSDC-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.43
Rot. Bonds3

About 2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate

2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate (PubChem CID 174599366) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate.

Molecular Properties

Compound Name2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate
PubChem CID174599366
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate
SMILESCCC(C)(C)OC(=O)NC1(F)CCc2cc(Br)ccc21
InChIInChI=1S/C15H19BrFNO2/c1-4-14(2,3)20-13(19)18-15(17)8-7-10-9-11(16)5-6-12(10)15/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyLIVKOUIOUSFSDC-UHFFFAOYSA-N
XLogP4.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate?
The IUPAC name of 2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate (CID 174599366) is 2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate.
What is the SMILES notation for 2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate?
The canonical SMILES for 2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate is CCC(C)(C)OC(=O)NC1(F)CCc2cc(Br)ccc21.
What is the InChIKey of 2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate?
The InChIKey is LIVKOUIOUSFSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-4-14(2,3)20-13(19)18-15(17)8-7-10-9-11(16)5-6-12(10)15/h5-6,9H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate?
2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate has a molecular weight of 344.22 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl N-(5-bromo-1-fluoro-2,3-dihydroinden-1-yl)carbamate is sourced from PubChem (CID 174599366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).