methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate

C12H9F6NO2 — CID 86732489

IUPACmethyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(N)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F6NO2/c1-21-10(20)3-2-7-8(12(16,17)18)4-6(5-9(7)19)11(13,14)15/h2-5H,19H2,1H3/b3-2+
InChIKeyUKQOEKUFCSUDKH-NSCUHMNNSA-N
MW313.20 g/mol
LogP3.49
Rot. Bonds2

About methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate

methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 86732489) has the molecular formula C12H9F6NO2 and a molecular weight of 313.20 g/mol. Its IUPAC name is methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID86732489
Molecular FormulaC12H9F6NO2
Molecular Weight313.20 g/mol
Exact Mass313.05
IUPAC Namemethyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(N)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F6NO2/c1-21-10(20)3-2-7-8(12(16,17)18)4-6(5-9(7)19)11(13,14)15/h2-5H,19H2,1H3/b3-2+
InChIKeyUKQOEKUFCSUDKH-NSCUHMNNSA-N
XLogP3.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 70266243
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl (E)-3-(2-amino-6-fluorophenyl)prop-2-enoate
CID 69423141
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate
CID 54469910
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
CID 23003531

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate (CID 86732489) is methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1c(N)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is UKQOEKUFCSUDKH-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H9F6NO2/c1-21-10(20)3-2-7-8(12(16,17)18)4-6(5-9(7)19)11(13,14)15/h2-5H,19H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate?
methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 313.20 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-amino-4,6-bis(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 86732489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).