butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate

C13H17ClFNO2 — CID 55086734

IUPACbutyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
SMILESCCCCOC(=O)CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-2-3-6-18-13(17)9-16-8-10-4-5-12(15)11(14)7-10/h4-5,7,16H,2-3,6,8-9H2,1H3
InChIKeyHBOFVPSDFQUJOL-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.91
Rot. Bonds7

About butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate

butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate (PubChem CID 55086734) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
PubChem CID55086734
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Namebutyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
SMILESCCCCOC(=O)CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-2-3-6-18-13(17)9-16-8-10-4-5-12(15)11(14)7-10/h4-5,7,16H,2-3,6,8-9H2,1H3
InChIKeyHBOFVPSDFQUJOL-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.91
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

ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 62537294
butyl 2-(3-chloro-4-fluoroanilino)acetate
CID 83109062
butyl 2-[(4-methylphenyl)methylamino]acetate
CID 60679767
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
CID 60721361
pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate
CID 3863219
butyl 2-[(6-methyl-3-pyridinyl)methylamino]acetate
CID 62996750
butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
CID 54943154
butyl 3-chloro-4-fluorobenzoate
CID 79020284
3-[(3,4-difluorophenyl)methylamino]propyl butanoate
CID 82532984
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate
CID 65021849

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate?
The IUPAC name of butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate (CID 55086734) is butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate.
What is the SMILES notation for butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate?
The canonical SMILES for butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate is CCCCOC(=O)CNCc1ccc(F)c(Cl)c1.
What is the InChIKey of butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate?
The InChIKey is HBOFVPSDFQUJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-2-3-6-18-13(17)9-16-8-10-4-5-12(15)11(14)7-10/h4-5,7,16H,2-3,6,8-9H2,1H3.
What are the key properties of butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate?
butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate has a molecular weight of 273.73 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate is sourced from PubChem (CID 55086734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).