butan-2-yl 2-(trifluoromethyl)prop-2-enoate

C8H11F3O2 — CID 91457010

IUPACbutan-2-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)CC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-4-5(2)13-7(12)6(3)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyAVHJZCRVHSXXDB-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.45
Rot. Bonds3

About butan-2-yl 2-(trifluoromethyl)prop-2-enoate

butan-2-yl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 91457010) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is butan-2-yl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl 2-(trifluoromethyl)prop-2-enoate
PubChem CID91457010
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Namebutan-2-yl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)CC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-4-5(2)13-7(12)6(3)8(9,10)11/h5H,3-4H2,1-2H3
InChIKeyAVHJZCRVHSXXDB-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 140569467
butan-2-yl 4-methyl-2-methylidenepentanoate
CID 87812068
butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 151787281
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
4-methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
2-butan-2-yloxyprop-2-enoic acid
CID 87059295
2-O-butan-2-yl 1-O-ethenyl oxalate
CID 152731747
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid
CID 163561958
butan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 592907
butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 101287794

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of butan-2-yl 2-(trifluoromethyl)prop-2-enoate (CID 91457010) is butan-2-yl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for butan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for butan-2-yl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)CC)C(F)(F)F.
What is the InChIKey of butan-2-yl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is AVHJZCRVHSXXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-4-5(2)13-7(12)6(3)8(9,10)11/h5H,3-4H2,1-2H3.
What are the key properties of butan-2-yl 2-(trifluoromethyl)prop-2-enoate?
butan-2-yl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 196.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 91457010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).