methyl 3-cyano-2-fluoro-4-phenylbenzoate

C15H10FNO2 — CID 170991801

IUPACmethyl 3-cyano-2-fluoro-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)c(C#N)c1F
InChIInChI=1S/C15H10FNO2/c1-19-15(18)12-8-7-11(13(9-17)14(12)16)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyNHBNINJZBZLHFN-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.15
Rot. Bonds2

About methyl 3-cyano-2-fluoro-4-phenylbenzoate

methyl 3-cyano-2-fluoro-4-phenylbenzoate (PubChem CID 170991801) has the molecular formula C15H10FNO2 and a molecular weight of 255.25 g/mol. Its IUPAC name is methyl 3-cyano-2-fluoro-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-fluoro-4-phenylbenzoate
PubChem CID170991801
Molecular FormulaC15H10FNO2
Molecular Weight255.25 g/mol
Exact Mass255.07
IUPAC Namemethyl 3-cyano-2-fluoro-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)c(C#N)c1F
InChIInChI=1S/C15H10FNO2/c1-19-15(18)12-8-7-11(13(9-17)14(12)16)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyNHBNINJZBZLHFN-UHFFFAOYSA-N
XLogP3.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 3-cyano-4-fluoro-2-hydroxybenzoate
CID 131165349
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
methyl 5-bromo-2-fluoro-3-phenylbenzoate
CID 164891347
2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate
CID 156849693
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
methyl 4-(2-cyano-5-phenylphenyl)benzoate
CID 138707085
methyl 2,3-difluoro-4-(4-propylphenyl)benzoate
CID 142331616
methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate
CID 175446820
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019
methyl 4-amino-2-phenylbenzoate
CID 15406988

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-fluoro-4-phenylbenzoate?
The IUPAC name of methyl 3-cyano-2-fluoro-4-phenylbenzoate (CID 170991801) is methyl 3-cyano-2-fluoro-4-phenylbenzoate.
What is the SMILES notation for methyl 3-cyano-2-fluoro-4-phenylbenzoate?
The canonical SMILES for methyl 3-cyano-2-fluoro-4-phenylbenzoate is COC(=O)c1ccc(-c2ccccc2)c(C#N)c1F.
What is the InChIKey of methyl 3-cyano-2-fluoro-4-phenylbenzoate?
The InChIKey is NHBNINJZBZLHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2/c1-19-15(18)12-8-7-11(13(9-17)14(12)16)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of methyl 3-cyano-2-fluoro-4-phenylbenzoate?
methyl 3-cyano-2-fluoro-4-phenylbenzoate has a molecular weight of 255.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-fluoro-4-phenylbenzoate is sourced from PubChem (CID 170991801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).