tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate

C15H21BrFNO3 — CID 123182346

IUPACtert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)CCc1cc(F)ccc1Br
InChIInChI=1S/C15H21BrFNO3/c1-15(2,3)21-14(20)18-9-12(19)6-4-10-8-11(17)5-7-13(10)16/h5,7-8,12,19H,4,6,9H2,1-3H3,(H,18,20)
InChIKeyFZBFUTUOXCVFKZ-UHFFFAOYSA-N
MW362.24 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate

tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate (PubChem CID 123182346) has the molecular formula C15H21BrFNO3 and a molecular weight of 362.24 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate
PubChem CID123182346
Molecular FormulaC15H21BrFNO3
Molecular Weight362.24 g/mol
Exact Mass361.07
IUPAC Nametert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)CCc1cc(F)ccc1Br
InChIInChI=1S/C15H21BrFNO3/c1-15(2,3)21-14(20)18-9-12(19)6-4-10-8-11(17)5-7-13(10)16/h5,7-8,12,19H,4,6,9H2,1-3H3,(H,18,20)
InChIKeyFZBFUTUOXCVFKZ-UHFFFAOYSA-N
XLogP3.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R,5S)-2-azaniumyl-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
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tert-butyl N-(2-hydroxy-4-iodobutyl)carbamate
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tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
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1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
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tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate
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tert-butyl N-(2-hydroxyhexyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate (CID 123182346) is tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate is CC(C)(C)OC(=O)NCC(O)CCc1cc(F)ccc1Br.
What is the InChIKey of tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate?
The InChIKey is FZBFUTUOXCVFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO3/c1-15(2,3)21-14(20)18-9-12(19)6-4-10-8-11(17)5-7-13(10)16/h5,7-8,12,19H,4,6,9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate?
tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate has a molecular weight of 362.24 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate is sourced from PubChem (CID 123182346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).