methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate

C11H9F3O2 — CID 58445343

IUPACmethyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(C)=C\c1c(F)ccc(F)c1F
InChIInChI=1S/C11H9F3O2/c1-6(11(15)16-2)5-7-8(12)3-4-9(13)10(7)14/h3-5H,1-2H3/b6-5-
InChIKeyLZGGEOBHRFKNKN-WAYWQWQTSA-N
MW230.18 g/mol
LogP2.68
Rot. Bonds2

About methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate

methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate (PubChem CID 58445343) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate
PubChem CID58445343
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Namemethyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)/C(C)=C\c1c(F)ccc(F)c1F
InChIInChI=1S/C11H9F3O2/c1-6(11(15)16-2)5-7-8(12)3-4-9(13)10(7)14/h3-5H,1-2H3/b6-5-
InChIKeyLZGGEOBHRFKNKN-WAYWQWQTSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride
CID 70009064
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
methyl (E)-3-(2-hydroxynaphthalen-1-yl)-2-methylprop-2-enoate
CID 134891901
(E)-3-(2-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129
methyl 2-methyl-3-thiophen-2-ylprop-2-enoate
CID 57285992
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate
CID 76724920
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate
CID 54409186
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate (CID 58445343) is methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate is COC(=O)/C(C)=C\c1c(F)ccc(F)c1F.
What is the InChIKey of methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate?
The InChIKey is LZGGEOBHRFKNKN-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-6(11(15)16-2)5-7-8(12)3-4-9(13)10(7)14/h3-5H,1-2H3/b6-5-.
What are the key properties of methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate?
methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate has a molecular weight of 230.18 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 58445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).