4-[(tert-butylamino)methyl]-3-fluorobenzamide

C12H17FN2O — CID 28586612

IUPAC4-[(tert-butylamino)methyl]-3-fluorobenzamide
SMILESCC(C)(C)NCc1ccc(C(N)=O)cc1F
InChIInChI=1S/C12H17FN2O/c1-12(2,3)15-7-9-5-4-8(11(14)16)6-10(9)13/h4-6,15H,7H2,1-3H3,(H2,14,16)
InChIKeyOSDQDEAIEOYUDA-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.81
Rot. Bonds3

About 4-[(tert-butylamino)methyl]-3-fluorobenzamide

4-[(tert-butylamino)methyl]-3-fluorobenzamide (PubChem CID 28586612) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-3-fluorobenzamide
PubChem CID28586612
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name4-[(tert-butylamino)methyl]-3-fluorobenzamide
SMILESCC(C)(C)NCc1ccc(C(N)=O)cc1F
InChIInChI=1S/C12H17FN2O/c1-12(2,3)15-7-9-5-4-8(11(14)16)6-10(9)13/h4-6,15H,7H2,1-3H3,(H2,14,16)
InChIKeyOSDQDEAIEOYUDA-UHFFFAOYSA-N
XLogP1.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]benzamide
CID 64549762
3-fluoro-4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]benzamide
CID 79552109
3-fluoro-4-[(4-fluoro-3-methylanilino)methyl]benzamide
CID 62810109
4-[(3,5-dichloroanilino)methyl]-3-fluorobenzamide
CID 28556485
3-fluoro-4-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]benzamide
CID 81348792
4-[(5-chloro-2-methylanilino)methyl]-3-fluorobenzamide
CID 28562952
4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide
CID 43566993
4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide
CID 28583705
3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 43499793
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
4-[(2-chloroanilino)methyl]-3-fluorobenzamide
CID 28581400
3-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzamide
CID 79357949

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-3-fluorobenzamide?
The IUPAC name of 4-[(tert-butylamino)methyl]-3-fluorobenzamide (CID 28586612) is 4-[(tert-butylamino)methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-3-fluorobenzamide?
The canonical SMILES for 4-[(tert-butylamino)methyl]-3-fluorobenzamide is CC(C)(C)NCc1ccc(C(N)=O)cc1F.
What is the InChIKey of 4-[(tert-butylamino)methyl]-3-fluorobenzamide?
The InChIKey is OSDQDEAIEOYUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-12(2,3)15-7-9-5-4-8(11(14)16)6-10(9)13/h4-6,15H,7H2,1-3H3,(H2,14,16).
What are the key properties of 4-[(tert-butylamino)methyl]-3-fluorobenzamide?
4-[(tert-butylamino)methyl]-3-fluorobenzamide has a molecular weight of 224.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-3-fluorobenzamide is sourced from PubChem (CID 28586612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).