1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol

C11H16F2N2O2 — CID 54993188

IUPAC1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1c(F)cc(N)cc1F
InChIInChI=1S/C11H16F2N2O2/c1-15(5-8(16)6-17-2)11-9(12)3-7(14)4-10(11)13/h3-4,8,16H,5-6,14H2,1-2H3
InChIKeyZWQSWBYDQNGTFP-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.99
Rot. Bonds5

About 1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol

1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol (PubChem CID 54993188) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol
PubChem CID54993188
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1c(F)cc(N)cc1F
InChIInChI=1S/C11H16F2N2O2/c1-15(5-8(16)6-17-2)11-9(12)3-7(14)4-10(11)13/h3-4,8,16H,5-6,14H2,1-2H3
InChIKeyZWQSWBYDQNGTFP-UHFFFAOYSA-N
XLogP0.99
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol
CID 66109747
5-amino-2,3-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 65020928
1-(2-amino-N,4,5-trimethylanilino)-3-methoxypropan-2-ol
CID 114281243
5-amino-2-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 54994795
1-(2-amino-4,5-dimethoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 83001363
1-[(3-amino-1,2-thiazol-5-yl)-methylamino]-3-methoxypropan-2-ol
CID 103361844
1-N-(2-aminoethyl)-2,6-difluoro-1-N-methylbenzene-1,4-diamine
CID 82506193
1-[(2-aminopyrimidin-4-yl)-methylamino]-3-methoxypropan-2-ol
CID 80811340
1-(4-amino-3-methoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 63676060
3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 54994745
1-[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]-3-methoxypropan-2-ol
CID 63372729
1-(4-amino-2-fluorophenyl)sulfanyl-3-methoxypropan-2-ol
CID 63931345

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol?
The IUPAC name of 1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol (CID 54993188) is 1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol.
What is the SMILES notation for 1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol?
The canonical SMILES for 1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol is COCC(O)CN(C)c1c(F)cc(N)cc1F.
What is the InChIKey of 1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol?
The InChIKey is ZWQSWBYDQNGTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-15(5-8(16)6-17-2)11-9(12)3-7(14)4-10(11)13/h3-4,8,16H,5-6,14H2,1-2H3.
What are the key properties of 1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol?
1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol has a molecular weight of 246.26 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,6-difluoro-N-methylanilino)-3-methoxypropan-2-ol is sourced from PubChem (CID 54993188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).