ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate

C12H15ClFNO2 — CID 79849164

IUPACethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate
SMILESCCOC(=O)CC(C)(N)c1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-3-17-11(16)7-12(2,15)9-5-4-8(14)6-10(9)13/h4-6H,3,7,15H2,1-2H3
InChIKeyGQQFKFYOUVXATQ-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.61
Rot. Bonds4

About ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate

ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate (PubChem CID 79849164) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate
PubChem CID79849164
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Nameethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate
SMILESCCOC(=O)CC(C)(N)c1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-3-17-11(16)7-12(2,15)9-5-4-8(14)6-10(9)13/h4-6H,3,7,15H2,1-2H3
InChIKeyGQQFKFYOUVXATQ-UHFFFAOYSA-N
XLogP2.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl 3-amino-3-(2,4-dimethylphenyl)butanoate
CID 79848686
3-amino-3-(2-chloro-4-fluorophenyl)butan-1-ol
CID 65239967
ethyl 3-amino-3-(2-methylphenyl)butanoate
CID 79849157
ethyl 3-(2,4-difluorophenyl)-3-(ethylamino)butanoate
CID 65233544
2-(2-chloro-4-fluorophenyl)-2-ethoxypropan-1-amine
CID 66071336
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
ethyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849159
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
ethyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171241064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate?
The IUPAC name of ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate (CID 79849164) is ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate.
What is the SMILES notation for ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate?
The canonical SMILES for ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate is CCOC(=O)CC(C)(N)c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate?
The InChIKey is GQQFKFYOUVXATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-17-11(16)7-12(2,15)9-5-4-8(14)6-10(9)13/h4-6H,3,7,15H2,1-2H3.
What are the key properties of ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate?
ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate has a molecular weight of 259.71 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate is sourced from PubChem (CID 79849164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).