propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate

C13H14BrFO2 — CID 165388592

IUPACpropan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)C)C(F)c1ccccc1Br
InChIInChI=1S/C13H14BrFO2/c1-8(2)17-13(16)9(3)12(15)10-6-4-5-7-11(10)14/h4-8,12H,3H2,1-2H3
InChIKeyCEFJCTFHKQEIRB-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.97
Rot. Bonds4

About propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate

propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate (PubChem CID 165388592) has the molecular formula C13H14BrFO2 and a molecular weight of 301.16 g/mol. Its IUPAC name is propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
PubChem CID165388592
Molecular FormulaC13H14BrFO2
Molecular Weight301.16 g/mol
Exact Mass300.02
IUPAC Namepropan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)C)C(F)c1ccccc1Br
InChIInChI=1S/C13H14BrFO2/c1-8(2)17-13(16)9(3)12(15)10-6-4-5-7-11(10)14/h4-8,12H,3H2,1-2H3
InChIKeyCEFJCTFHKQEIRB-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.97
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

tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388359
1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
CID 140663803
[(1S)-1-(2-bromophenyl)ethyl] acetate
CID 130609094
propan-2-yl 2-acetyl-3-(2-bromophenyl)butanoate
CID 18371050
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
CID 23649686
propan-2-yl 2-[fluoro-(3-nitrophenyl)methyl]prop-2-enoate
CID 165388601
N-[(1R)-1-(2-bromophenyl)ethyl]-2,2-difluoroacetamide
CID 103515890
1-(2-bromophenyl)ethyl propanoate
CID 174661782
propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate
CID 165388574
3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one
CID 141224766
(1S)-1-(2-bromophenyl)ethanol
CID 6950331

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate?
The IUPAC name of propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate (CID 165388592) is propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate?
The canonical SMILES for propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate is C=C(C(=O)OC(C)C)C(F)c1ccccc1Br.
What is the InChIKey of propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate?
The InChIKey is CEFJCTFHKQEIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c1-8(2)17-13(16)9(3)12(15)10-6-4-5-7-11(10)14/h4-8,12H,3H2,1-2H3.
What are the key properties of propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate?
propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate has a molecular weight of 301.16 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate is sourced from PubChem (CID 165388592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).