[3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate

C16H21BrFNO3 — CID 140868392

IUPAC[3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CC(OCc2ccc(Br)cc2F)C1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)19-15(20)22-13-7-12(8-13)21-9-10-4-5-11(17)6-14(10)18/h4-6,12-13H,7-9H2,1-3H3,(H,19,20)
InChIKeyCPSOFWLGYCVSQZ-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.16
Rot. Bonds4

About [3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate

[3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate (PubChem CID 140868392) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is [3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate
PubChem CID140868392
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Name[3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CC(OCc2ccc(Br)cc2F)C1
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)19-15(20)22-13-7-12(8-13)21-9-10-4-5-11(17)6-14(10)18/h4-6,12-13H,7-9H2,1-3H3,(H,19,20)
InChIKeyCPSOFWLGYCVSQZ-UHFFFAOYSA-N
XLogP4.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate (CID 140868392) is [3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CC(OCc2ccc(Br)cc2F)C1.
What is the InChIKey of [3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate?
The InChIKey is CPSOFWLGYCVSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-16(2,3)19-15(20)22-13-7-12(8-13)21-9-10-4-5-11(17)6-14(10)18/h4-6,12-13H,7-9H2,1-3H3,(H,19,20).
What are the key properties of [3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate?
[3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate has a molecular weight of 374.25 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-2-fluorophenyl)methoxy]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 140868392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).