N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide

C12H16FNO4 — CID 114008483

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H16FNO4/c1-8-4-9(13)2-3-10(8)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7H2,1H3,(H,14,18)
InChIKeyITXTZHMWEZBCLH-UHFFFAOYSA-N
MW257.26 g/mol
LogP-0.42
Rot. Bonds5

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide (PubChem CID 114008483) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide
PubChem CID114008483
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H16FNO4/c1-8-4-9(13)2-3-10(8)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7H2,1H3,(H,14,18)
InChIKeyITXTZHMWEZBCLH-UHFFFAOYSA-N
XLogP-0.42
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(chloromethyl)pentan-3-yl]-4-fluoro-2-methylbenzamide
CID 113400388
4-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-2-methylbenzamide
CID 75519360
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzamide
CID 107843435
2-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluorobenzamide
CID 114008491
N-(2-cyclopropyl-1-hydroxypropan-2-yl)-4-fluoro-2-methylbenzamide
CID 84592217
N'-acetyl-4-fluoro-2-methylbenzohydrazide
CID 115745372
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
CID 107866662
4-fluoro-N-(4-hydroxybutyl)-2-methylbenzamide
CID 106841516
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-2-methylpentanoate
CID 115745717
4-fluoro-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103528310
1-(4-fluoro-2-methylphenyl)butane-1,3-dione
CID 55262326
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide (CID 114008483) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide is Cc1cc(F)ccc1C(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide?
The InChIKey is ITXTZHMWEZBCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-8-4-9(13)2-3-10(8)11(18)14-12(5-15,6-16)7-17/h2-4,15-17H,5-7H2,1H3,(H,14,18).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide has a molecular weight of 257.26 g/mol, XLogP of -0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 114008483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).