tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride

C14H21ClFNO2 — CID 69491473

IUPACtert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride
SMILESCC(C)(C)OC(=O)c1ccc(CCCN)cc1F.Cl
InChIInChI=1S/C14H20FNO2.ClH/c1-14(2,3)18-13(17)11-7-6-10(5-4-8-16)9-12(11)15;/h6-7,9H,4-5,8,16H2,1-3H3;1H
InChIKeyMGNAXBGBNIPWES-UHFFFAOYSA-N
MW289.78 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride

tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride (PubChem CID 69491473) has the molecular formula C14H21ClFNO2 and a molecular weight of 289.78 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride
PubChem CID69491473
Molecular FormulaC14H21ClFNO2
Molecular Weight289.78 g/mol
Exact Mass289.12
IUPAC Nametert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride
SMILESCC(C)(C)OC(=O)c1ccc(CCCN)cc1F.Cl
InChIInChI=1S/C14H20FNO2.ClH/c1-14(2,3)18-13(17)11-7-6-10(5-4-8-16)9-12(11)15;/h6-7,9H,4-5,8,16H2,1-3H3;1H
InChIKeyMGNAXBGBNIPWES-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride?
The IUPAC name of tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride (CID 69491473) is tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride?
The canonical SMILES for tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride is CC(C)(C)OC(=O)c1ccc(CCCN)cc1F.Cl.
What is the InChIKey of tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride?
The InChIKey is MGNAXBGBNIPWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2.ClH/c1-14(2,3)18-13(17)11-7-6-10(5-4-8-16)9-12(11)15;/h6-7,9H,4-5,8,16H2,1-3H3;1H.
What are the key properties of tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride?
tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride has a molecular weight of 289.78 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride is sourced from PubChem (CID 69491473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).