methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate

C11H10F3NO3 — CID 169479669

IUPACmethyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N)c(OC(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-17-10(16)5-3-7-2-4-8(15)9(6-7)18-11(12,13)14/h2-6H,15H2,1H3
InChIKeyBRFFHBXGQBILEU-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.35
Rot. Bonds3

About methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate

methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 169479669) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID169479669
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Namemethyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N)c(OC(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-17-10(16)5-3-7-2-4-8(15)9(6-7)18-11(12,13)14/h2-6H,15H2,1H3
InChIKeyBRFFHBXGQBILEU-UHFFFAOYSA-N
XLogP2.35
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481019
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline
CID 169476326
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 46898923
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile
CID 170800585
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid
CID 169482651
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate (CID 169479669) is methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(N)c(OC(F)(F)F)c1.
What is the InChIKey of methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is BRFFHBXGQBILEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-17-10(16)5-3-7-2-4-8(15)9(6-7)18-11(12,13)14/h2-6H,15H2,1H3.
What are the key properties of methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate?
methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 261.20 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 169479669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).