methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate

C12H11F3O3 — CID 132597599

IUPACmethyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
SMILESC/C=C(\Oc1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C12H11F3O3/c1-3-10(11(16)17-2)18-9-6-4-8(5-7-9)12(13,14)15/h3-7H,1-2H3/b10-3-
InChIKeyDOBUSMAWCRRSCY-KMKOMSMNSA-N
MW260.21 g/mol
LogP3.16
Rot. Bonds3

About methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate

methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate (PubChem CID 132597599) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
PubChem CID132597599
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Namemethyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
SMILESC/C=C(\Oc1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C12H11F3O3/c1-3-10(11(16)17-2)18-9-6-4-8(5-7-9)12(13,14)15/h3-7H,1-2H3/b10-3-
InChIKeyDOBUSMAWCRRSCY-KMKOMSMNSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 154164722
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899
[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate
CID 56838966
N-[4-(trifluoromethyl)phenoxy]acetamide
CID 162546353
[4-(trifluoromethyl)phenyl] prop-2-ynoate
CID 87293499
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate?
The IUPAC name of methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate (CID 132597599) is methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate?
The canonical SMILES for methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate is C/C=C(\Oc1ccc(C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate?
The InChIKey is DOBUSMAWCRRSCY-KMKOMSMNSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-3-10(11(16)17-2)18-9-6-4-8(5-7-9)12(13,14)15/h3-7H,1-2H3/b10-3-.
What are the key properties of methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate?
methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate has a molecular weight of 260.21 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate is sourced from PubChem (CID 132597599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).