propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate

C12H15BrFNO2 — CID 123472907

IUPACpropan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate
SMILESCC(C)OC(=O)NC(C)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-7(2)17-12(16)15-8(3)10-6-9(13)4-5-11(10)14/h4-8H,1-3H3,(H,15,16)
InChIKeyADTSEBHPXZLFHN-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.78
Rot. Bonds3

About propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate

propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate (PubChem CID 123472907) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate
PubChem CID123472907
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Namepropan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate
SMILESCC(C)OC(=O)NC(C)c1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-7(2)17-12(16)15-8(3)10-6-9(13)4-5-11(10)14/h4-8H,1-3H3,(H,15,16)
InChIKeyADTSEBHPXZLFHN-UHFFFAOYSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate?
The IUPAC name of propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate (CID 123472907) is propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate is CC(C)OC(=O)NC(C)c1cc(Br)ccc1F.
What is the InChIKey of propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate?
The InChIKey is ADTSEBHPXZLFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-7(2)17-12(16)15-8(3)10-6-9(13)4-5-11(10)14/h4-8H,1-3H3,(H,15,16).
What are the key properties of propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate?
propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate has a molecular weight of 304.16 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[1-(5-bromo-2-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 123472907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).