[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate

C18H13F5O2 — CID 89134626

IUPAC[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(/C=C/C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C18H13F5O2/c1-2-11-3-6-14(16(20)9-11)17(24)25-13-5-4-12(15(19)10-13)7-8-18(21,22)23/h3-10H,2H2,1H3/b8-7+
InChIKeyNQQZZUKUFZZRDO-BQYQJAHWSA-N
MW356.29 g/mol
LogP5.32
Rot. Bonds4

About [3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate

[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate (PubChem CID 89134626) has the molecular formula C18H13F5O2 and a molecular weight of 356.29 g/mol. Its IUPAC name is [3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate.

Molecular Properties

Compound Name[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate
PubChem CID89134626
Molecular FormulaC18H13F5O2
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC Name[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(/C=C/C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C18H13F5O2/c1-2-11-3-6-14(16(20)9-11)17(24)25-13-5-4-12(15(19)10-13)7-8-18(21,22)23/h3-10H,2H2,1H3/b8-7+
InChIKeyNQQZZUKUFZZRDO-BQYQJAHWSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.29
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate
CID 59247444
(6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate
CID 139853957
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923
[4-[4-(3,5-dimethyl-5-prop-2-enoyloxyheptan-3-yl)oxy-2-fluorobenzoyl]oxyphenyl] 2-fluoro-4-[(2-methylpropan-2-yl)oxy]benzoate
CID 163903912
5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine
CID 59247004
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate
CID 162555838
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate
CID 59247696
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate?
The IUPAC name of [3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate (CID 89134626) is [3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate.
What is the SMILES notation for [3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate?
The canonical SMILES for [3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate is CCc1ccc(C(=O)Oc2ccc(/C=C/C(F)(F)F)c(F)c2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate?
The InChIKey is NQQZZUKUFZZRDO-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H13F5O2/c1-2-11-3-6-14(16(20)9-11)17(24)25-13-5-4-12(15(19)10-13)7-8-18(21,22)23/h3-10H,2H2,1H3/b8-7+.
What are the key properties of [3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate?
[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate has a molecular weight of 356.29 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate is sourced from PubChem (CID 89134626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).