2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide

C13H18F2N2O2 — CID 63077398

IUPAC2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1c(F)cc(CO)cc1F
InChIInChI=1S/C13H18F2N2O2/c1-8(2)16-12(19)6-17(3)13-10(14)4-9(7-18)5-11(13)15/h4-5,8,18H,6-7H2,1-3H3,(H,16,19)
InChIKeyPWDGPOCLFNWACG-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.42
Rot. Bonds5

About 2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide

2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide (PubChem CID 63077398) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide
PubChem CID63077398
Molecular FormulaC13H18F2N2O2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1c(F)cc(CO)cc1F
InChIInChI=1S/C13H18F2N2O2/c1-8(2)16-12(19)6-17(3)13-10(14)4-9(7-18)5-11(13)15/h4-5,8,18H,6-7H2,1-3H3,(H,16,19)
InChIKeyPWDGPOCLFNWACG-UHFFFAOYSA-N
XLogP1.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-difluoro-4-(hydroxymethyl)phenoxy]-N-propan-2-ylacetamide
CID 79888347
2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 114234861
2-[N-ethyl-2,6-difluoro-4-(methylaminomethyl)anilino]-N-propan-2-ylacetamide
CID 63076971
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 103552909
2-[2-fluoro-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-propan-2-ylacetamide
CID 78940649
2-[(3-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 107694011
2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 55005001
3,4,5-trifluoro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 63188876
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 115368148
2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]-methylamino]-N-propan-2-ylacetamide
CID 80821237
2-[N-ethyl-4-(hydroxymethyl)anilino]-N-propan-2-ylacetamide
CID 54986482
2-[4-fluoro-N-methyl-2-(methylaminomethyl)anilino]-N-propan-2-ylacetamide
CID 55005090

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide (CID 63077398) is 2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)c1c(F)cc(CO)cc1F.
What is the InChIKey of 2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide?
The InChIKey is PWDGPOCLFNWACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-8(2)16-12(19)6-17(3)13-10(14)4-9(7-18)5-11(13)15/h4-5,8,18H,6-7H2,1-3H3,(H,16,19).
What are the key properties of 2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide?
2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide has a molecular weight of 272.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide is sourced from PubChem (CID 63077398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).