3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide

C12H17FN2O2 — CID 43499793

IUPAC3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
SMILESCCC(CO)NCc1ccc(C(N)=O)cc1F
InChIInChI=1S/C12H17FN2O2/c1-2-10(7-16)15-6-9-4-3-8(12(14)17)5-11(9)13/h3-5,10,15-16H,2,6-7H2,1H3,(H2,14,17)
InChIKeyZEJKOMNHSVQRAD-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.79
Rot. Bonds6

About 3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide

3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide (PubChem CID 43499793) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
PubChem CID43499793
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
SMILESCCC(CO)NCc1ccc(C(N)=O)cc1F
InChIInChI=1S/C12H17FN2O2/c1-2-10(7-16)15-6-9-4-3-8(12(14)17)5-11(9)13/h3-5,10,15-16H,2,6-7H2,1H3,(H2,14,17)
InChIKeyZEJKOMNHSVQRAD-UHFFFAOYSA-N
XLogP0.79
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(hexan-3-ylamino)methyl]benzamide
CID 62118950
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 102664053
(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
CID 51863621
3-fluoro-4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 65049143
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
3-fluoro-4-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]benzamide
CID 81348792
3-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63011266
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
3-fluoro-4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]benzamide
CID 64549762
4-fluoro-3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 79249549
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide
CID 81375322
3-fluoro-4-[[1-(5-methylthiophen-2-yl)ethylamino]methyl]benzamide
CID 61474435

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide?
The IUPAC name of 3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide (CID 43499793) is 3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide?
The canonical SMILES for 3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide is CCC(CO)NCc1ccc(C(N)=O)cc1F.
What is the InChIKey of 3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide?
The InChIKey is ZEJKOMNHSVQRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-2-10(7-16)15-6-9-4-3-8(12(14)17)5-11(9)13/h3-5,10,15-16H,2,6-7H2,1H3,(H2,14,17).
What are the key properties of 3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide?
3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide has a molecular weight of 240.28 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide is sourced from PubChem (CID 43499793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).