ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate

C11H14FNO2 — CID 139415474

IUPACethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc([C@H](C)N)cc1F
InChIInChI=1S/C11H14FNO2/c1-3-15-11(14)9-5-4-8(7(2)13)6-10(9)12/h4-7H,3,13H2,1-2H3/t7-/m0/s1
InChIKeyMJCIJBPKULAHES-ZETCQYMHSA-N
MW211.24 g/mol
LogP2.02
Rot. Bonds3

About ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate

ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate (PubChem CID 139415474) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
PubChem CID139415474
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Nameethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc([C@H](C)N)cc1F
InChIInChI=1S/C11H14FNO2/c1-3-15-11(14)9-5-4-8(7(2)13)6-10(9)12/h4-7H,3,13H2,1-2H3/t7-/m0/s1
InChIKeyMJCIJBPKULAHES-ZETCQYMHSA-N
XLogP2.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
CID 134644454
ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088
tert-butyl 4-(1-aminopropyl)-2-fluorobenzoate;hydrochloride
CID 66935032
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
methyl 4-[(1R)-1-aminoethyl]-2-methylbenzoate
CID 124539705
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate
CID 57443978
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate (CID 139415474) is ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate is CCOC(=O)c1ccc([C@H](C)N)cc1F.
What is the InChIKey of ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate?
The InChIKey is MJCIJBPKULAHES-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-3-15-11(14)9-5-4-8(7(2)13)6-10(9)12/h4-7H,3,13H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate?
ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate has a molecular weight of 211.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate is sourced from PubChem (CID 139415474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).