3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate

C16H16FNO2 — CID 29270315

IUPAC3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate
SMILESC[NH+](Cc1cccc(F)c1)Cc1cccc(C(=O)[O-])c1
InChIInChI=1S/C16H16FNO2/c1-18(11-13-5-3-7-15(17)9-13)10-12-4-2-6-14(8-12)16(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyZJHVKOJWRHFSLH-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.40
Rot. Bonds5

About 3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate

3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate (PubChem CID 29270315) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate
PubChem CID29270315
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate
SMILESC[NH+](Cc1cccc(F)c1)Cc1cccc(C(=O)[O-])c1
InChIInChI=1S/C16H16FNO2/c1-18(11-13-5-3-7-15(17)9-13)10-12-4-2-6-14(8-12)16(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyZJHVKOJWRHFSLH-UHFFFAOYSA-N
XLogP0.40
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42314608
4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate
CID 28942719
bismuth tris(3-fluorobenzoate)
CID 132504465
3-[(dipropylazaniumyl)methyl]benzoate
CID 42180895
sodium 3-(bromomethyl)benzoate
CID 102001976
3-(chloromethyl)benzoate chloride
CID 22464899
[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8908958
[2-(4-chloroanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8961750
lithium 3-butylbenzoate
CID 101299949
[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909074
(3-fluorophenyl)methyl-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 2577327
3-octylbenzoate
CID 140615261

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate?
The IUPAC name of 3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate (CID 29270315) is 3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate?
The canonical SMILES for 3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate is C[NH+](Cc1cccc(F)c1)Cc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate?
The InChIKey is ZJHVKOJWRHFSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-18(11-13-5-3-7-15(17)9-13)10-12-4-2-6-14(8-12)16(19)20/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate?
3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate has a molecular weight of 273.31 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 29270315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).