N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide

C12H16FN3O2 — CID 118494424

IUPACN-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide
SMILESNNC(=O)CCC(=O)NCc1cccc(CF)c1
InChIInChI=1S/C12H16FN3O2/c13-7-9-2-1-3-10(6-9)8-15-11(17)4-5-12(18)16-14/h1-3,6H,4-5,7-8,14H2,(H,15,17)(H,16,18)
InChIKeyHGRPQXIXOMJILK-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.54
Rot. Bonds6

About N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide

N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide (PubChem CID 118494424) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide
PubChem CID118494424
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide
SMILESNNC(=O)CCC(=O)NCc1cccc(CF)c1
InChIInChI=1S/C12H16FN3O2/c13-7-9-2-1-3-10(6-9)8-15-11(17)4-5-12(18)16-14/h1-3,6H,4-5,7-8,14H2,(H,15,17)(H,16,18)
InChIKeyHGRPQXIXOMJILK-UHFFFAOYSA-N
XLogP0.54
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
3-[(3-aminopropanoylamino)methyl]benzamide
CID 61274334
4-amino-N-[(3-fluorophenyl)methyl]butanamide;hydrochloride
CID 119279529
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
1,3-bis(fluoromethyl)benzene
CID 23234185
N'-benzylbutanediamide
CID 4682951
4-[[3-[(1-aminoethylideneamino)methyl]phenyl]methylamino]-4-oxobutanoic acid
CID 122180674

Frequently Asked Questions

What is the IUPAC name of N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide?
The IUPAC name of N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide (CID 118494424) is N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide.
What is the SMILES notation for N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide?
The canonical SMILES for N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide is NNC(=O)CCC(=O)NCc1cccc(CF)c1.
What is the InChIKey of N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide?
The InChIKey is HGRPQXIXOMJILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-7-9-2-1-3-10(6-9)8-15-11(17)4-5-12(18)16-14/h1-3,6H,4-5,7-8,14H2,(H,15,17)(H,16,18).
What are the key properties of N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide?
N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide has a molecular weight of 253.28 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(fluoromethyl)phenyl]methyl]-4-hydrazinyl-4-oxobutanamide is sourced from PubChem (CID 118494424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).