tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate

C14H16BrFO2 — CID 165388359

IUPACtert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(F)c1ccccc1Br
InChIInChI=1S/C14H16BrFO2/c1-9(13(17)18-14(2,3)4)12(16)10-7-5-6-8-11(10)15/h5-8,12H,1H2,2-4H3
InChIKeyQAAGTNULELXALW-UHFFFAOYSA-N
MW315.18 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate

tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate (PubChem CID 165388359) has the molecular formula C14H16BrFO2 and a molecular weight of 315.18 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
PubChem CID165388359
Molecular FormulaC14H16BrFO2
Molecular Weight315.18 g/mol
Exact Mass314.03
IUPAC Nametert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(F)c1ccccc1Br
InChIInChI=1S/C14H16BrFO2/c1-9(13(17)18-14(2,3)4)12(16)10-7-5-6-8-11(10)15/h5-8,12H,1H2,2-4H3
InChIKeyQAAGTNULELXALW-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388592
tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate
CID 12051136
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344
tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
CID 135077028
tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate
CID 165388586
tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 11301442
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
CID 140663803
tert-butyl (2E)-2-(acetylhydrazinylidene)-3-(2-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 102156899
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate (CID 165388359) is tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(F)c1ccccc1Br.
What is the InChIKey of tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate?
The InChIKey is QAAGTNULELXALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO2/c1-9(13(17)18-14(2,3)4)12(16)10-7-5-6-8-11(10)15/h5-8,12H,1H2,2-4H3.
What are the key properties of tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate?
tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate has a molecular weight of 315.18 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate is sourced from PubChem (CID 165388359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).