tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate

C14H15BrFNO2 — CID 162386642

IUPACtert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO2/c1-14(2,3)19-13(18)17-8-4-5-10-9-11(15)6-7-12(10)16/h6-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyFHMQJTBZTBHCTD-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.46
Rot. Bonds1

About tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate

tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate (PubChem CID 162386642) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
PubChem CID162386642
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Nametert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO2/c1-14(2,3)19-13(18)17-8-4-5-10-9-11(15)6-7-12(10)16/h6-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyFHMQJTBZTBHCTD-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate
CID 176956925
tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate
CID 107251064
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate (CID 162386642) is tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate?
The InChIKey is FHMQJTBZTBHCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c1-14(2,3)19-13(18)17-8-4-5-10-9-11(15)6-7-12(10)16/h6-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate?
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate has a molecular weight of 328.18 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate is sourced from PubChem (CID 162386642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).