methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate

C11H12FNO2 — CID 169478997

IUPACmethyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CN)c(F)c1
InChIInChI=1S/C11H12FNO2/c1-15-11(14)5-3-8-2-4-9(7-13)10(12)6-8/h2-6H,7,13H2,1H3
InChIKeyOMXMCRNVYRXADL-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.47
Rot. Bonds3

About methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate

methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate (PubChem CID 169478997) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
PubChem CID169478997
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Namemethyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CN)c(F)c1
InChIInChI=1S/C11H12FNO2/c1-15-11(14)5-3-8-2-4-9(7-13)10(12)6-8/h2-6H,7,13H2,1H3
InChIKeyOMXMCRNVYRXADL-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

3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169479605
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
CID 123748155
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
methyl 3-(2-fluoro-4-pyridinyl)prop-2-enoate
CID 169478658
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate (CID 169478997) is methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate is COC(=O)C=Cc1ccc(CN)c(F)c1.
What is the InChIKey of methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate?
The InChIKey is OMXMCRNVYRXADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-15-11(14)5-3-8-2-4-9(7-13)10(12)6-8/h2-6H,7,13H2,1H3.
What are the key properties of methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate?
methyl 3-[4-(aminomethyl)-3-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-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 169478997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).