methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate

C11H12FNO2 — CID 169478976

IUPACmethyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)ccc1CN
InChIInChI=1S/C11H12FNO2/c1-15-11(14)5-3-8-6-10(12)4-2-9(8)7-13/h2-6H,7,13H2,1H3
InChIKeyOCKAKZIITWIAHZ-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.47
Rot. Bonds3

About methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate

methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate (PubChem CID 169478976) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
PubChem CID169478976
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Namemethyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)ccc1CN
InChIInChI=1S/C11H12FNO2/c1-15-11(14)5-3-8-6-10(12)4-2-9(8)7-13/h2-6H,7,13H2,1H3
InChIKeyOCKAKZIITWIAHZ-UHFFFAOYSA-N
XLogP1.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enamide
CID 169481768
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
CID 169478997
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963
N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
CID 170488656
S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457191
ethyl (E)-3-[5-fluoro-2-(3-oxobutyl)phenyl]prop-2-enoate
CID 24806982
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate (CID 169478976) is methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate is COC(=O)C=Cc1cc(F)ccc1CN.
What is the InChIKey of methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate?
The InChIKey is OCKAKZIITWIAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-15-11(14)5-3-8-6-10(12)4-2-9(8)7-13/h2-6H,7,13H2,1H3.
What are the key properties of methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate?
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate has a molecular weight of 209.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 169478976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).