butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate

C14H14F4O3 — CID 67052573

IUPACbutyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C14H14F4O3/c1-2-3-8-20-13(19)7-5-10-4-6-12(11(15)9-10)21-14(16,17)18/h4-7,9H,2-3,8H2,1H3
InChIKeyWFKNPCWMCRQIKF-UHFFFAOYSA-N
MW306.26 g/mol
LogP4.08
Rot. Bonds6

About butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate

butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 67052573) has the molecular formula C14H14F4O3 and a molecular weight of 306.26 g/mol. Its IUPAC name is butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID67052573
Molecular FormulaC14H14F4O3
Molecular Weight306.26 g/mol
Exact Mass306.09
IUPAC Namebutyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C14H14F4O3/c1-2-3-8-20-13(19)7-5-10-4-6-12(11(15)9-10)21-14(16,17)18/h4-7,9H,2-3,8H2,1H3
InChIKeyWFKNPCWMCRQIKF-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
CID 77267688
(Z)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 170877218
butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
CID 66733998
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 140935291
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184

Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 67052573) is butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate is CCCCOC(=O)C=Cc1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is WFKNPCWMCRQIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O3/c1-2-3-8-20-13(19)7-5-10-4-6-12(11(15)9-10)21-14(16,17)18/h4-7,9H,2-3,8H2,1H3.
What are the key properties of butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate?
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 306.26 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 67052573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).