tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate

C14H19BrFNO2 — CID 57445084

IUPACtert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C14H19BrFNO2/c1-5-12(17-13(18)19-14(2,3)4)10-7-6-9(16)8-11(10)15/h6-8,12H,5H2,1-4H3,(H,17,18)
InChIKeyCEKFXLTUELQZBS-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate

tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate (PubChem CID 57445084) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate
PubChem CID57445084
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Nametert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C14H19BrFNO2/c1-5-12(17-13(18)19-14(2,3)4)10-7-6-9(16)8-11(10)15/h6-8,12H,5H2,1-4H3,(H,17,18)
InChIKeyCEKFXLTUELQZBS-UHFFFAOYSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 7018300
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CID 12453839
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CID 11983730
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CID 19433413
CID 19433413
CID 23447255
CID 23447255
CID 26188507
CID 26188507
CID 591298
CID 591298
CID 24688788
CID 24688788
CID 14221818
CID 14221818
CID 16244616
CID 16244616
CID 16244626
CID 16244626

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate (CID 57445084) is tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate is CCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1Br.
What is the InChIKey of tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate?
The InChIKey is CEKFXLTUELQZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-5-12(17-13(18)19-14(2,3)4)10-7-6-9(16)8-11(10)15/h6-8,12H,5H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate?
tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate has a molecular weight of 332.21 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-bromo-4-fluorophenyl)propyl]carbamate is sourced from PubChem (CID 57445084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).