[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate

C19H14F6O2 — CID 59247444

IUPAC[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2cc(F)c(/C=C/C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C19H14F6O2/c1-2-3-11-4-5-14(15(20)8-11)18(26)27-12-9-16(21)13(17(22)10-12)6-7-19(23,24)25/h4-10H,2-3H2,1H3/b7-6+
InChIKeyUCDLAJDFVXNBQJ-VOTSOKGWSA-N
MW388.31 g/mol
LogP5.85
Rot. Bonds5

About [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate

[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate (PubChem CID 59247444) has the molecular formula C19H14F6O2 and a molecular weight of 388.31 g/mol. Its IUPAC name is [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate
PubChem CID59247444
Molecular FormulaC19H14F6O2
Molecular Weight388.31 g/mol
Exact Mass388.09
IUPAC Name[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2cc(F)c(/C=C/C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C19H14F6O2/c1-2-3-11-4-5-14(15(20)8-11)18(26)27-12-9-16(21)13(17(22)10-12)6-7-19(23,24)25/h4-10H,2-3H2,1H3/b7-6+
InChIKeyUCDLAJDFVXNBQJ-VOTSOKGWSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.85
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-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate
CID 89134626
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-(4-pentan-2-ylcyclohexyl)benzoate
CID 162555838
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate
CID 162555888
1-(2-fluoro-4-propylphenyl)prop-2-en-1-one
CID 19101325
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate
CID 59247696
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792
[4-(5-propyl-2-pyridinyl)phenyl] 2-fluoro-4-propylbenzoate
CID 19859398
[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 2-fluoro-4-(2-fluoro-4-propylphenyl)benzoate
CID 123692276
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl] 4-(4-methylphenyl)benzoate
CID 162555892
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine
CID 59247662
2-fluoro-4-propylbenzamide
CID 175786906

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate?
The IUPAC name of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate (CID 59247444) is [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate.
What is the SMILES notation for [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate?
The canonical SMILES for [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate is CCCc1ccc(C(=O)Oc2cc(F)c(/C=C/C(F)(F)F)c(F)c2)c(F)c1.
What is the InChIKey of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate?
The InChIKey is UCDLAJDFVXNBQJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H14F6O2/c1-2-3-11-4-5-14(15(20)8-11)18(26)27-12-9-16(21)13(17(22)10-12)6-7-19(23,24)25/h4-10H,2-3H2,1H3/b7-6+.
What are the key properties of [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate?
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate has a molecular weight of 388.31 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate is sourced from PubChem (CID 59247444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).