[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate

C12H11F3O3 — CID 118040117

IUPAC[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H11F3O3/c1-3-8(2)11(16)17-9-6-4-5-7-10(9)18-12(13,14)15/h4-7H,2-3H2,1H3
InChIKeyHQUIPFNEZOIOOX-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.46
Rot. Bonds4

About [2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate

[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate (PubChem CID 118040117) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is [2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate
PubChem CID118040117
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H11F3O3/c1-3-8(2)11(16)17-9-6-4-5-7-10(9)18-12(13,14)15/h4-7H,2-3H2,1H3
InChIKeyHQUIPFNEZOIOOX-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
CID 118039984
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
(2-methoxyphenyl) 2-(hydroxymethyl)prop-2-enoate
CID 69304242
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
(9,10-dioxoanthracen-1-yl) 2-methylidenebutanoate
CID 18175784
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382
methyl 2-[2-(trifluoromethoxy)anilino]acetate
CID 28577783
N-(2-bromoprop-2-enyl)-2-(trifluoromethoxy)aniline
CID 60874127
6-[2-(trifluoromethoxy)phenoxy]hexan-2-one
CID 113497423
(2S)-2-[2-(trifluoromethoxy)phenoxy]propanoic acid
CID 103338212
4-[2-(trifluoromethoxy)phenyl]heptan-4-ol
CID 114866167
2-(ethylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703728

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate?
The IUPAC name of [2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate (CID 118040117) is [2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate.
What is the SMILES notation for [2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate?
The canonical SMILES for [2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate is C=C(CC)C(=O)Oc1ccccc1OC(F)(F)F.
What is the InChIKey of [2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate?
The InChIKey is HQUIPFNEZOIOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-3-8(2)11(16)17-9-6-4-5-7-10(9)18-12(13,14)15/h4-7H,2-3H2,1H3.
What are the key properties of [2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate?
[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate has a molecular weight of 260.21 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate is sourced from PubChem (CID 118040117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).