tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate

C15H21BrFNO2 — CID 58721921

IUPACtert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCF)Cc1ccc(Br)cc1
InChIInChI=1S/C15H21BrFNO2/c1-15(2,3)20-14(19)18(10-4-9-17)11-12-5-7-13(16)8-6-12/h5-8H,4,9-11H2,1-3H3
InChIKeyQMLOOVJXDIVHMW-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.55
Rot. Bonds5

About tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate (PubChem CID 58721921) has the molecular formula C15H21BrFNO2 and a molecular weight of 346.24 g/mol. Its IUPAC name is tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate
PubChem CID58721921
Molecular FormulaC15H21BrFNO2
Molecular Weight346.24 g/mol
Exact Mass345.07
IUPAC Nametert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCF)Cc1ccc(Br)cc1
InChIInChI=1S/C15H21BrFNO2/c1-15(2,3)20-14(19)18(10-4-9-17)11-12-5-7-13(16)8-6-12/h5-8H,4,9-11H2,1-3H3
InChIKeyQMLOOVJXDIVHMW-UHFFFAOYSA-N
XLogP4.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate (CID 58721921) is tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate is CC(C)(C)OC(=O)N(CCCF)Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is QMLOOVJXDIVHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2/c1-15(2,3)20-14(19)18(10-4-9-17)11-12-5-7-13(16)8-6-12/h5-8H,4,9-11H2,1-3H3.
What are the key properties of tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate?
tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 346.24 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromophenyl)methyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 58721921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).