N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide

C13H17F2NO2 — CID 103867078

IUPACN-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCC(O)C(F)F)c(C)c1
InChIInChI=1S/C13H17F2NO2/c1-7-4-8(2)11(9(3)5-7)13(18)16-6-10(17)12(14)15/h4-5,10,12,17H,6H2,1-3H3,(H,16,18)
InChIKeySKSKJUAPCDTXPV-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.97
Rot. Bonds4

About N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide

N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide (PubChem CID 103867078) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide
PubChem CID103867078
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)NCC(O)C(F)F)c(C)c1
InChIInChI=1S/C13H17F2NO2/c1-7-4-8(2)11(9(3)5-7)13(18)16-6-10(17)12(14)15/h4-5,10,12,17H,6H2,1-3H3,(H,16,18)
InChIKeySKSKJUAPCDTXPV-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-2,4,6-trimethylbenzamide
CID 65031669
N-(2-hydroxy-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 43416361
2,4,6-trimethyl-N-[3-[(2,4,6-trimethylbenzoyl)amino]propyl]benzamide
CID 132917401
N-(3,3-difluoro-2-hydroxypropyl)-5-ethyl-4-methylthiophene-2-carboxamide
CID 113258539
N-(3,3-difluoro-2-hydroxypropyl)-2-(3,5-dimethylphenoxy)acetamide
CID 103770426
2,4,6-trimethyl-N-[2-[2-[(2,4,6-trimethylbenzoyl)amino]ethylamino]ethyl]benzamide
CID 91612182
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2,4,6-trimethylbenzamide
CID 90581428
N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 114295626
N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
CID 103769701
N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
CID 103770276
2-chloro-N-(3,3-difluoro-2-hydroxypropyl)benzamide
CID 103770297
4-chloro-N-(3,3-difluoro-2-hydroxypropyl)-6-methylpyridine-3-carboxamide
CID 114093375

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide (CID 103867078) is N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)NCC(O)C(F)F)c(C)c1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide?
The InChIKey is SKSKJUAPCDTXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-7-4-8(2)11(9(3)5-7)13(18)16-6-10(17)12(14)15/h4-5,10,12,17H,6H2,1-3H3,(H,16,18).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide?
N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide has a molecular weight of 257.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-2,4,6-trimethylbenzamide is sourced from PubChem (CID 103867078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).