[3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate

C19H14F5NO2 — CID 21138550

IUPAC[3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate
SMILESC=Nc1ccc(OC(=O)c2c(F)cc(CCCC=C(F)F)cc2F)cc1F
InChIInChI=1S/C19H14F5NO2/c1-25-16-7-6-12(10-13(16)20)27-19(26)18-14(21)8-11(9-15(18)22)4-2-3-5-17(23)24/h5-10H,1-4H2
InChIKeyPSXIKUXSYDINLE-UHFFFAOYSA-N
MW383.32 g/mol
LogP5.76
Rot. Bonds7

About [3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate

[3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate (PubChem CID 21138550) has the molecular formula C19H14F5NO2 and a molecular weight of 383.32 g/mol. Its IUPAC name is [3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate
PubChem CID21138550
Molecular FormulaC19H14F5NO2
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC Name[3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate
SMILESC=Nc1ccc(OC(=O)c2c(F)cc(CCCC=C(F)F)cc2F)cc1F
InChIInChI=1S/C19H14F5NO2/c1-25-16-7-6-12(10-13(16)20)27-19(26)18-14(21)8-11(9-15(18)22)4-2-3-5-17(23)24/h5-10H,1-4H2
InChIKeyPSXIKUXSYDINLE-UHFFFAOYSA-N
XLogP5.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.32
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate
CID 139853907
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
[3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 22089413
(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
CID 139817629
(3-fluoro-4-isothiocyanatophenyl) 4-prop-2-enylbenzoate
CID 71441516
[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
CID 102521110
5,5-difluoropent-4-enylbenzene
CID 15268524
[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate
CID 139856559
[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
CID 139795123

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate?
The IUPAC name of [3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate (CID 21138550) is [3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate.
What is the SMILES notation for [3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate?
The canonical SMILES for [3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate is C=Nc1ccc(OC(=O)c2c(F)cc(CCCC=C(F)F)cc2F)cc1F.
What is the InChIKey of [3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate?
The InChIKey is PSXIKUXSYDINLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5NO2/c1-25-16-7-6-12(10-13(16)20)27-19(26)18-14(21)8-11(9-15(18)22)4-2-3-5-17(23)24/h5-10H,1-4H2.
What are the key properties of [3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate?
[3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate has a molecular weight of 383.32 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(methylideneamino)phenyl] 4-(5,5-difluoropent-4-enyl)-2,6-difluorobenzoate is sourced from PubChem (CID 21138550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).