tert-butyl 3-(aminomethyl)-5-fluorobenzoate

C12H16FNO2 — CID 90281909

IUPACtert-butyl 3-(aminomethyl)-5-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(F)cc(CN)c1
InChIInChI=1S/C12H16FNO2/c1-12(2,3)16-11(15)9-4-8(7-14)5-10(13)6-9/h4-6H,7,14H2,1-3H3
InChIKeyZTSRKEFKGHTZGW-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.24
Rot. Bonds2

About tert-butyl 3-(aminomethyl)-5-fluorobenzoate

tert-butyl 3-(aminomethyl)-5-fluorobenzoate (PubChem CID 90281909) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-5-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-5-fluorobenzoate
PubChem CID90281909
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Nametert-butyl 3-(aminomethyl)-5-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(F)cc(CN)c1
InChIInChI=1S/C12H16FNO2/c1-12(2,3)16-11(15)9-4-8(7-14)5-10(13)6-9/h4-6H,7,14H2,1-3H3
InChIKeyZTSRKEFKGHTZGW-UHFFFAOYSA-N
XLogP2.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 3-(aminomethyl)-5-fluorobenzoate;methyl 3-[(ethanethioylamino)methyl]-5-fluorobenzoate
CID 160876290
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]methanamine
CID 102814557
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate
CID 163355966
methyl 3-(aminooxymethyl)-5-fluorobenzoate
CID 59478850
tert-butyl 3-ethyl-5-propan-2-ylbenzoate
CID 166169428
tert-butyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-5-fluorobenzoate?
The IUPAC name of tert-butyl 3-(aminomethyl)-5-fluorobenzoate (CID 90281909) is tert-butyl 3-(aminomethyl)-5-fluorobenzoate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-5-fluorobenzoate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-5-fluorobenzoate is CC(C)(C)OC(=O)c1cc(F)cc(CN)c1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-5-fluorobenzoate?
The InChIKey is ZTSRKEFKGHTZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-12(2,3)16-11(15)9-4-8(7-14)5-10(13)6-9/h4-6H,7,14H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)-5-fluorobenzoate?
tert-butyl 3-(aminomethyl)-5-fluorobenzoate has a molecular weight of 225.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-5-fluorobenzoate is sourced from PubChem (CID 90281909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).