N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine

C13H18F2N2O3 — CID 162387338

IUPACN-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine
SMILESCN.O=CCCC(=O)NCCc1c(F)cc(O)cc1F
InChIInChI=1S/C12H13F2NO3.CH5N/c13-10-6-8(17)7-11(14)9(10)3-4-15-12(18)2-1-5-16;1-2/h5-7,17H,1-4H2,(H,15,18);2H2,1H3
InChIKeyWMUULGZWQQSMKO-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.88
Rot. Bonds6

About N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine

N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine (PubChem CID 162387338) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine.

Molecular Properties

Compound NameN-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine
PubChem CID162387338
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC NameN-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine
SMILESCN.O=CCCC(=O)NCCc1c(F)cc(O)cc1F
InChIInChI=1S/C12H13F2NO3.CH5N/c13-10-6-8(17)7-11(14)9(10)3-4-15-12(18)2-1-5-16;1-2/h5-7,17H,1-4H2,(H,15,18);2H2,1H3
InChIKeyWMUULGZWQQSMKO-UHFFFAOYSA-N
XLogP0.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-(2,4,6-trifluorophenyl)ethyl]propanamide
CID 110480868
1-(2-tert-butylpyrazol-3-yl)-3-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]urea
CID 167940324
4-amino-N-(4-oxobutyl)butanamide
CID 123471049
3-hydroxy-N-[2-(2,3,5,6-tetramethylphenyl)ethyl]propanamide
CID 115139292
3-amino-N-[2-(2,6-dimethylphenyl)ethyl]propanamide
CID 119326216
4-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]butanamide;hydrochloride
CID 119318463
4-amino-N-[2-(2,4,6-trimethoxyphenyl)ethyl]butanamide;hydrochloride
CID 119320840
3,5-dihydroxy-N-[2-(pentanoylamino)ethyl]benzamide
CID 108542562
N-[2-(2-aminoethylamino)ethyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 172793531
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318444
6-amino-N-[2-(4-hydroxyphenyl)ethyl]-4,4-dimethylhexanamide
CID 65292067
4-amino-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide
CID 115155399

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine?
The IUPAC name of N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine (CID 162387338) is N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine.
What is the SMILES notation for N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine?
The canonical SMILES for N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine is CN.O=CCCC(=O)NCCc1c(F)cc(O)cc1F.
What is the InChIKey of N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine?
The InChIKey is WMUULGZWQQSMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3.CH5N/c13-10-6-8(17)7-11(14)9(10)3-4-15-12(18)2-1-5-16;1-2/h5-7,17H,1-4H2,(H,15,18);2H2,1H3.
What are the key properties of N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine?
N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine has a molecular weight of 288.29 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluoro-4-hydroxyphenyl)ethyl]-4-oxobutanamide;methanamine is sourced from PubChem (CID 162387338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).