ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate

C16H23F2NO2 — CID 82351908

IUPACethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate
SMILESCCCCNC(CC(=O)OCC)Cc1cc(F)ccc1F
InChIInChI=1S/C16H23F2NO2/c1-3-5-8-19-14(11-16(20)21-4-2)10-12-9-13(17)6-7-15(12)18/h6-7,9,14,19H,3-5,8,10-11H2,1-2H3
InChIKeyGMDUWKNXQVIKPL-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.22
Rot. Bonds9

About ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate

ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate (PubChem CID 82351908) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate
PubChem CID82351908
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Nameethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate
SMILESCCCCNC(CC(=O)OCC)Cc1cc(F)ccc1F
InChIInChI=1S/C16H23F2NO2/c1-3-5-8-19-14(11-16(20)21-4-2)10-12-9-13(17)6-7-15(12)18/h6-7,9,14,19H,3-5,8,10-11H2,1-2H3
InChIKeyGMDUWKNXQVIKPL-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.22
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 3-(benzylamino)-4-(2,5-difluorophenyl)butanoate
CID 59009732
ethyl 3-(butylamino)-4-(4-fluoro-3-methylphenyl)butanoate
CID 82351859
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
N-[1-(2,5-difluorophenyl)propan-2-yl]butan-1-amine
CID 82262467
methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate
CID 82351601
ethyl 4-(2,5-dimethylphenyl)-3-(3-hydroxypropylamino)butanoate
CID 82351927
methyl 4-(4-fluoro-3-methylphenyl)-3-(pentylamino)butanoate
CID 82351496
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
1-(2,5-difluorophenyl)pentan-2-ylhydrazine
CID 105202060
1-(2,5-difluorophenyl)-N-methylundecan-2-amine
CID 115810021
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate?
The IUPAC name of ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate (CID 82351908) is ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate.
What is the SMILES notation for ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate?
The canonical SMILES for ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate is CCCCNC(CC(=O)OCC)Cc1cc(F)ccc1F.
What is the InChIKey of ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate?
The InChIKey is GMDUWKNXQVIKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-3-5-8-19-14(11-16(20)21-4-2)10-12-9-13(17)6-7-15(12)18/h6-7,9,14,19H,3-5,8,10-11H2,1-2H3.
What are the key properties of ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate?
ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate has a molecular weight of 299.36 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(butylamino)-4-(2,5-difluorophenyl)butanoate is sourced from PubChem (CID 82351908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).