methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate

C12H10F4O2 — CID 170501385

IUPACmethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H10F4O2/c1-18-11(17)4-2-3-8-5-6-9(10(13)7-8)12(14,15)16/h2-3,5-7H,4H2,1H3
InChIKeyWOJBFOLXAGYYCR-UHFFFAOYSA-N
MW262.20 g/mol
LogP3.42
Rot. Bonds3

About methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate

methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate (PubChem CID 170501385) has the molecular formula C12H10F4O2 and a molecular weight of 262.20 g/mol. Its IUPAC name is methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
PubChem CID170501385
Molecular FormulaC12H10F4O2
Molecular Weight262.20 g/mol
Exact Mass262.06
IUPAC Namemethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H10F4O2/c1-18-11(17)4-2-3-8-5-6-9(10(13)7-8)12(14,15)16/h2-3,5-7H,4H2,1H3
InChIKeyWOJBFOLXAGYYCR-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465955
4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enamide
CID 170798409
methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170501510
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate
CID 170500638
3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170501796
methyl 4-(3-fluoro-5-methylphenyl)but-3-enoate
CID 170500418
methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473
ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170796626
methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate
CID 170500920
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
methyl 4-(3-sulfanylphenyl)but-3-enoate
CID 170500301

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate?
The IUPAC name of methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate (CID 170501385) is methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate.
What is the SMILES notation for methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate?
The canonical SMILES for methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate is COC(=O)CC=Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate?
The InChIKey is WOJBFOLXAGYYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O2/c1-18-11(17)4-2-3-8-5-6-9(10(13)7-8)12(14,15)16/h2-3,5-7H,4H2,1H3.
What are the key properties of methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate?
methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate has a molecular weight of 262.20 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate is sourced from PubChem (CID 170501385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).