methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate

C12H11F3O2 — CID 58020795

IUPACmethyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
SMILESC=C(C)c1cc(C(=O)OC)ccc1C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-7(2)9-6-8(11(16)17-3)4-5-10(9)12(13,14)15/h4-6H,1H2,2-3H3
InChIKeyFOYJKWSXVPGMFM-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.53
Rot. Bonds2

About methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate

methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate (PubChem CID 58020795) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
PubChem CID58020795
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Namemethyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
SMILESC=C(C)c1cc(C(=O)OC)ccc1C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-7(2)9-6-8(11(16)17-3)4-5-10(9)12(13,14)15/h4-6H,1H2,2-3H3
InChIKeyFOYJKWSXVPGMFM-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 145169423
CID 145169423
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703
methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
CID 11831969
methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
CID 68559841
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
methyl 2-methyl-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-en-2-yl)benzoate
CID 156755055
ethane;4-methoxycarbonylphthalic acid
CID 143938031
methyl 3,4-ditert-butylbenzoate
CID 14173309
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095

Frequently Asked Questions

What is the IUPAC name of methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate (CID 58020795) is methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate is C=C(C)c1cc(C(=O)OC)ccc1C(F)(F)F.
What is the InChIKey of methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate?
The InChIKey is FOYJKWSXVPGMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-7(2)9-6-8(11(16)17-3)4-5-10(9)12(13,14)15/h4-6H,1H2,2-3H3.
What are the key properties of methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate?
methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate has a molecular weight of 244.21 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 58020795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).