butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C14H15F3O2 — CID 531643

IUPACbutyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O2/c1-2-3-9-19-13(18)8-7-11-5-4-6-12(10-11)14(15,16)17/h4-8,10H,2-3,9H2,1H3
InChIKeyRDQYFKFIUCPJLN-UHFFFAOYSA-N
MW272.27 g/mol
LogP4.06
Rot. Bonds5

About butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 531643) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID531643
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Namebutyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O2/c1-2-3-9-19-13(18)8-7-11-5-4-6-12(10-11)14(15,16)17/h4-8,10H,2-3,9H2,1H3
InChIKeyRDQYFKFIUCPJLN-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962
(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
CID 5353243
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
CID 102391690
(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236

Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 531643) is butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCCCOC(=O)C=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is RDQYFKFIUCPJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-2-3-9-19-13(18)8-7-11-5-4-6-12(10-11)14(15,16)17/h4-8,10H,2-3,9H2,1H3.
What are the key properties of butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 272.27 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 531643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).