tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride

C14H21ClFNO2 — CID 66935032

IUPACtert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride
SMILESCCC(N)c1ccc(C(=O)OC(C)(C)C)c(F)c1.Cl
InChIInChI=1S/C14H20FNO2.ClH/c1-5-12(16)9-6-7-10(11(15)8-9)13(17)18-14(2,3)4;/h6-8,12H,5,16H2,1-4H3;1H
InChIKeyHSPZWZFGRTUXSG-UHFFFAOYSA-N
MW289.78 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride

tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride (PubChem CID 66935032) has the molecular formula C14H21ClFNO2 and a molecular weight of 289.78 g/mol. Its IUPAC name is tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride
PubChem CID66935032
Molecular FormulaC14H21ClFNO2
Molecular Weight289.78 g/mol
Exact Mass289.12
IUPAC Nametert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride
SMILESCCC(N)c1ccc(C(=O)OC(C)(C)C)c(F)c1.Cl
InChIInChI=1S/C14H20FNO2.ClH/c1-5-12(16)9-6-7-10(11(15)8-9)13(17)18-14(2,3)4;/h6-8,12H,5,16H2,1-4H3;1H
InChIKeyHSPZWZFGRTUXSG-UHFFFAOYSA-N
XLogP3.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(1-aminopropyl)-2-hydroxybenzoate
CID 66935124
tert-butyl 3-[(1R)-1-aminopropyl]benzoate
CID 66935281
tert-butyl 4-(3-aminopropyl)-2-fluorobenzoate;hydrochloride
CID 69491473
ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
CID 139415474
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
4-(1-aminopropyl)-2-fluorobenzonitrile
CID 55283000
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658
tert-butyl 2-[(1R)-1-aminopropyl]pyridine-4-carboxylate
CID 66935363
[5-(1-aminopropyl)-2-fluorophenyl]methanol
CID 55283310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride?
The IUPAC name of tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride (CID 66935032) is tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride?
The canonical SMILES for tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride is CCC(N)c1ccc(C(=O)OC(C)(C)C)c(F)c1.Cl.
What is the InChIKey of tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride?
The InChIKey is HSPZWZFGRTUXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2.ClH/c1-5-12(16)9-6-7-10(11(15)8-9)13(17)18-14(2,3)4;/h6-8,12H,5,16H2,1-4H3;1H.
What are the key properties of tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride?
tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride has a molecular weight of 289.78 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride is sourced from PubChem (CID 66935032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).