N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide

C13H16F2N2O3 — CID 104889718

IUPACN-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C13H16F2N2O3/c1-8-3-2-4-9(5-8)13(20)17-7-11(19)16-6-10(18)12(14)15/h2-5,10,12,18H,6-7H2,1H3,(H,16,19)(H,17,20)
InChIKeyGMFAQDLKKDMUHI-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.47
Rot. Bonds6

About N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide

N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide (PubChem CID 104889718) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide
PubChem CID104889718
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC NameN-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C13H16F2N2O3/c1-8-3-2-4-9(5-8)13(20)17-7-11(19)16-6-10(18)12(14)15/h2-5,10,12,18H,6-7H2,1H3,(H,16,19)(H,17,20)
InChIKeyGMFAQDLKKDMUHI-UHFFFAOYSA-N
XLogP0.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 34675021
N-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]-3-methylbenzamide
CID 9495518
2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 80537249
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-methylbenzamide
CID 9165041
3-methyl-N-(2-methylpropyl)benzamide
CID 835315
methyl 3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoate
CID 60637105
methyl 4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]benzoate
CID 26583179
N-[2-[(2-ethyl-2-hydroxybutyl)amino]-2-oxoethyl]-3-methylbenzamide
CID 65112131
N-[2-(2-chloroanilino)-2-oxoethyl]-3-methylbenzamide
CID 9411308
N-[2-(2-ethylanilino)-2-oxoethyl]-3-methylbenzamide
CID 8699091
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
N-[(2S)-2,3-dihydroxypropyl]-3-methylbenzamide
CID 40653428

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide (CID 104889718) is N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC(=O)NCC(O)C(F)F)c1.
What is the InChIKey of N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is GMFAQDLKKDMUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-8-3-2-4-9(5-8)13(20)17-7-11(19)16-6-10(18)12(14)15/h2-5,10,12,18H,6-7H2,1H3,(H,16,19)(H,17,20).
What are the key properties of N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide?
N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 286.28 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 104889718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).