(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine

C16H13F3N2O3 — CID 90899998

IUPAC(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
SMILESCN.COc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C15H8F3NO3.CH5N/c1-21-8-2-3-10(12(16)4-8)15(20)22-9-5-13(17)11(7-19)14(18)6-9;1-2/h2-6H,1H3;2H2,1H3
InChIKeyFBHINUIDRQXTTR-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.78
Rot. Bonds3

About (4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine

(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine (PubChem CID 90899998) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
PubChem CID90899998
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine
SMILESCN.COc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C15H8F3NO3.CH5N/c1-21-8-2-3-10(12(16)4-8)15(20)22-9-5-13(17)11(7-19)14(18)6-9;1-2/h2-6H,1H3;2H2,1H3
InChIKeyFBHINUIDRQXTTR-UHFFFAOYSA-N
XLogP2.78
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-difluoro-4-nitrophenyl) 2-fluoro-4-methoxybenzoate;ethane
CID 90828965
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-pyrimidin-2-ylbenzoate
CID 129039878
(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate
CID 2783263
2-acetyl-6-fluoro-4-methoxybenzonitrile
CID 131604971
(2,6-difluoro-4-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882225
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
CID 163543701
2-fluoro-N,4-dimethoxybenzamide
CID 103606176
(Z)-3-amino-3-(2-fluoro-4-methoxyphenyl)prop-2-enenitrile
CID 102885920
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
(2-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 22475212
(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate
CID 17409562

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine (CID 90899998) is (4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine is CN.COc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)c(F)c1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine?
The InChIKey is FBHINUIDRQXTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO3.CH5N/c1-21-8-2-3-10(12(16)4-8)15(20)22-9-5-13(17)11(7-19)14(18)6-9;1-2/h2-6H,1H3;2H2,1H3.
What are the key properties of (4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine?
(4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine has a molecular weight of 338.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 2-fluoro-4-methoxybenzoate;methanamine is sourced from PubChem (CID 90899998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).