4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

C12H16FN3O2 — CID 62678517

IUPAC4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NC(=O)CNC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FN3O2/c1-7(2)16-11(17)6-15-12(18)8-3-4-10(14)9(13)5-8/h3-5,7H,6,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyVXUWYALVJWAKJU-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.66
Rot. Bonds4

About 4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 62678517) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
PubChem CID62678517
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NC(=O)CNC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H16FN3O2/c1-7(2)16-11(17)6-15-12(18)8-3-4-10(14)9(13)5-8/h3-5,7H,6,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyVXUWYALVJWAKJU-UHFFFAOYSA-N
XLogP0.66
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-hydrazinyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 63185740
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81072525
3-amino-4-methoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 43567615
N-[2-oxo-2-(propan-2-ylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9300971
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzamide
CID 83176506
4-amino-3-fluoro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 62680801
4-amino-3-fluoro-N-prop-2-ynylbenzamide
CID 62678151
4-amino-3-fluoro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 114113741
3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493525
methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55159256
4-amino-3-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 62680619
4-amino-N-[(1S)-1-cyclopentylethyl]-3-fluorobenzamide
CID 81389087

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (CID 62678517) is 4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is CC(C)NC(=O)CNC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is VXUWYALVJWAKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-7(2)16-11(17)6-15-12(18)8-3-4-10(14)9(13)5-8/h3-5,7H,6,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 253.28 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 62678517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).