(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate

C17H12F3NO2 — CID 163543701

IUPAC(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1F
InChIInChI=1S/C17H12F3NO2/c1-2-3-10-4-5-11(6-14(10)18)17(22)23-12-7-15(19)13(9-21)16(20)8-12/h4-8H,2-3H2,1H3
InChIKeyFDFKPMDGLQAULE-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.15
Rot. Bonds4

About (4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate

(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate (PubChem CID 163543701) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
PubChem CID163543701
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1F
InChIInChI=1S/C17H12F3NO2/c1-2-3-10-4-5-11(6-14(10)18)17(22)23-12-7-15(19)13(9-21)16(20)8-12/h4-8H,2-3H2,1H3
InChIKeyFDFKPMDGLQAULE-UHFFFAOYSA-N
XLogP4.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid
CID 159222855
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
CID 90899998
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22383166
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
[4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate
CID 18913757

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate (CID 163543701) is (4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate is CCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1F.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate?
The InChIKey is FDFKPMDGLQAULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c1-2-3-10-4-5-11(6-14(10)18)17(22)23-12-7-15(19)13(9-21)16(20)8-12/h4-8H,2-3H2,1H3.
What are the key properties of (4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate?
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate has a molecular weight of 319.28 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate is sourced from PubChem (CID 163543701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).