2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride

C13H19ClFNO2 — CID 146077742

IUPAC2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride
SMILESCC(C)(C)NCCOC(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C13H18FNO2.ClH/c1-13(2,3)15-7-8-17-12(16)10-5-4-6-11(14)9-10;/h4-6,9,15H,7-8H2,1-3H3;1H
InChIKeyNDLNCRCWMIRGTB-UHFFFAOYSA-N
MW275.75 g/mol
LogP2.79
Rot. Bonds4

About 2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride

2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride (PubChem CID 146077742) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is 2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Name2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride
PubChem CID146077742
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC Name2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride
SMILESCC(C)(C)NCCOC(=O)c1cccc(F)c1.Cl
InChIInChI=1S/C13H18FNO2.ClH/c1-13(2,3)15-7-8-17-12(16)10-5-4-6-11(14)9-10;/h4-6,9,15H,7-8H2,1-3H3;1H
InChIKeyNDLNCRCWMIRGTB-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptadecyl 3-fluorobenzoate
CID 588123
ethyl 3-[2-(tert-butylamino)ethylamino]benzoate
CID 107444793
2-(tert-butylamino)ethyl pyridine-4-carboxylate
CID 130375151
methyl 3-fluorobenzoate
CID 521184
6-chlorohexyl 3-fluorobenzoate
CID 91711869
pent-4-ynyl 3-fluorobenzoate
CID 87443058
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
dec-9-enyl 3-fluorobenzoate
CID 162393471
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
2-(3-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
CID 55135242
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride?
The IUPAC name of 2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride (CID 146077742) is 2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride.
What is the SMILES notation for 2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride?
The canonical SMILES for 2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride is CC(C)(C)NCCOC(=O)c1cccc(F)c1.Cl.
What is the InChIKey of 2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride?
The InChIKey is NDLNCRCWMIRGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2.ClH/c1-13(2,3)15-7-8-17-12(16)10-5-4-6-11(14)9-10;/h4-6,9,15H,7-8H2,1-3H3;1H.
What are the key properties of 2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride?
2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride has a molecular weight of 275.75 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethyl 3-fluorobenzoate;hydrochloride is sourced from PubChem (CID 146077742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).