[(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate

C12H11F3O2 — CID 173173566

IUPAC[(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate
SMILESO=COCC/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11F3O2/c13-12(14,15)11-7-2-1-5-10(11)6-3-4-8-17-9-16/h1-3,5-7,9H,4,8H2/b6-3+
InChIKeyJFMXPQBKQLNKHO-ZZXKWVIFSA-N
MW244.21 g/mol
LogP3.28
Rot. Bonds5

About [(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate

[(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate (PubChem CID 173173566) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is [(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate.

Molecular Properties

Compound Name[(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate
PubChem CID173173566
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name[(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate
SMILESO=COCC/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11F3O2/c13-12(14,15)11-7-2-1-5-10(11)6-3-4-8-17-9-16/h1-3,5-7,9H,4,8H2/b6-3+
InChIKeyJFMXPQBKQLNKHO-ZZXKWVIFSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 54775943
4-phenylbut-3-enyl formate
CID 91350820
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19876981
N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79590331
N-propyl-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 79347467
(Z)-2-[2-(trifluoromethyl)phenyl]ethenesulfonyl chloride
CID 117265967
1-[(Z)-prop-1-enyl]-2-(trifluoromethyl)benzene
CID 143260561
[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate
CID 173173507
4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487411
4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
CID 170478823
phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
CID 122188870
6-phenylhex-5-enyl formate
CID 91069626

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate?
The IUPAC name of [(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate (CID 173173566) is [(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate.
What is the SMILES notation for [(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate?
The canonical SMILES for [(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate is O=COCC/C=C/c1ccccc1C(F)(F)F.
What is the InChIKey of [(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate?
The InChIKey is JFMXPQBKQLNKHO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-12(14,15)11-7-2-1-5-10(11)6-3-4-8-17-9-16/h1-3,5-7,9H,4,8H2/b6-3+.
What are the key properties of [(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate?
[(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate has a molecular weight of 244.21 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate is sourced from PubChem (CID 173173566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).