3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide

C13H18F3N3O2 — CID 106275375

IUPAC3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C13H18F3N3O2/c1-13(2,11(20)18-3)6-19-9-5-10(21-12(15)16)7(14)4-8(9)17/h4-5,12,19H,6,17H2,1-3H3,(H,18,20)
InChIKeyWOJYWYMYOCWVTB-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.19
Rot. Bonds6

About 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide

3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide (PubChem CID 106275375) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide
PubChem CID106275375
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C13H18F3N3O2/c1-13(2,11(20)18-3)6-19-9-5-10(21-12(15)16)7(14)4-8(9)17/h4-5,12,19H,6,17H2,1-3H3,(H,18,20)
InChIKeyWOJYWYMYOCWVTB-UHFFFAOYSA-N
XLogP2.19
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol
CID 66176537
1-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-3-ethylpentan-2-ol
CID 106284308
2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol
CID 107864587
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047
4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 114167709
4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine
CID 106022828
4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80684851
4-(difluoromethoxy)-5-fluoro-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 63592126
4-(difluoromethoxy)-5-fluoro-2-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 63926092
2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)ethylurea
CID 83116533
4-(difluoromethoxy)-5-fluoro-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 63593157
3-[2-amino-5-(difluoromethoxy)-4-fluoro-N-methylanilino]-N,2-dimethylpropanamide
CID 106914404

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide (CID 106275375) is 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide?
The InChIKey is WOJYWYMYOCWVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-13(2,11(20)18-3)6-19-9-5-10(21-12(15)16)7(14)4-8(9)17/h4-5,12,19H,6,17H2,1-3H3,(H,18,20).
What are the key properties of 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide?
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide has a molecular weight of 305.30 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106275375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).