1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol

C15H23F2NO2 — CID 60898960

IUPAC1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNc1ccc(F)c(F)c1
InChIInChI=1S/C15H23F2NO2/c1-11(2)4-3-7-20-10-13(19)9-18-12-5-6-14(16)15(17)8-12/h5-6,8,11,13,18-19H,3-4,7,9-10H2,1-2H3
InChIKeyJOGQOQPAXYOAKG-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.19
Rot. Bonds9

About 1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol

1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol (PubChem CID 60898960) has the molecular formula C15H23F2NO2 and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
PubChem CID60898960
Molecular FormulaC15H23F2NO2
Molecular Weight287.35 g/mol
Exact Mass287.17
IUPAC Name1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNc1ccc(F)c(F)c1
InChIInChI=1S/C15H23F2NO2/c1-11(2)4-3-7-20-10-13(19)9-18-12-5-6-14(16)15(17)8-12/h5-6,8,11,13,18-19H,3-4,7,9-10H2,1-2H3
InChIKeyJOGQOQPAXYOAKG-UHFFFAOYSA-N
XLogP3.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
CID 114839425
1-(3,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60898959
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 63333784
1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 79055009
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60901755
1-(3-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900514
1-(5-fluoro-2-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902028
1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900257
3,4-difluoro-N-(4-methylpentyl)aniline
CID 83155387
1-(3-fluoro-4-methylanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989211
1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902815

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol (CID 60898960) is 1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol is CC(C)CCCOCC(O)CNc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is JOGQOQPAXYOAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO2/c1-11(2)4-3-7-20-10-13(19)9-18-12-5-6-14(16)15(17)8-12/h5-6,8,11,13,18-19H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol?
1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 287.35 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 60898960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).