ethyl 4-(1-amino-2-fluoroethyl)benzoate

C11H14FNO2 — CID 70818896

IUPACethyl 4-(1-amino-2-fluoroethyl)benzoate
SMILESCCOC(=O)c1ccc(C(N)CF)cc1
InChIInChI=1S/C11H14FNO2/c1-2-15-11(14)9-5-3-8(4-6-9)10(13)7-12/h3-6,10H,2,7,13H2,1H3
InChIKeyPVYFQKCZYVURPZ-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.83
Rot. Bonds4

About ethyl 4-(1-amino-2-fluoroethyl)benzoate

ethyl 4-(1-amino-2-fluoroethyl)benzoate (PubChem CID 70818896) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is ethyl 4-(1-amino-2-fluoroethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-amino-2-fluoroethyl)benzoate
PubChem CID70818896
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Nameethyl 4-(1-amino-2-fluoroethyl)benzoate
SMILESCCOC(=O)c1ccc(C(N)CF)cc1
InChIInChI=1S/C11H14FNO2/c1-2-15-11(14)9-5-3-8(4-6-9)10(13)7-12/h3-6,10H,2,7,13H2,1H3
InChIKeyPVYFQKCZYVURPZ-UHFFFAOYSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
tert-Butyl 4-(aminomethyl)benzoate
CID 14514888
alpha-Amino-4-carboxybenzeneacetic acid
CID 5115
(S)-4Cpg
CID 5311459
Ethyl 4-(aminomethyl)benzoate
CID 436161
N-isopropyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 891620
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
methyl 4-[(E)-1-(2-methylpropoxycarbonylamino)-2-propylhex-2-enyl]benzoate
CID 5771847
(R)-4-Carboxyphenylglycine
CID 6604711
ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate
CID 42628029

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-amino-2-fluoroethyl)benzoate?
The IUPAC name of ethyl 4-(1-amino-2-fluoroethyl)benzoate (CID 70818896) is ethyl 4-(1-amino-2-fluoroethyl)benzoate.
What is the SMILES notation for ethyl 4-(1-amino-2-fluoroethyl)benzoate?
The canonical SMILES for ethyl 4-(1-amino-2-fluoroethyl)benzoate is CCOC(=O)c1ccc(C(N)CF)cc1.
What is the InChIKey of ethyl 4-(1-amino-2-fluoroethyl)benzoate?
The InChIKey is PVYFQKCZYVURPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-2-15-11(14)9-5-3-8(4-6-9)10(13)7-12/h3-6,10H,2,7,13H2,1H3.
What are the key properties of ethyl 4-(1-amino-2-fluoroethyl)benzoate?
ethyl 4-(1-amino-2-fluoroethyl)benzoate has a molecular weight of 211.24 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-amino-2-fluoroethyl)benzoate is sourced from PubChem (CID 70818896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).