1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol

C15H22BrF2NO2 — CID 60900257

IUPAC1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNc1c(F)cc(F)cc1Br
InChIInChI=1S/C15H22BrF2NO2/c1-10(2)4-3-5-21-9-12(20)8-19-15-13(16)6-11(17)7-14(15)18/h6-7,10,12,19-20H,3-5,8-9H2,1-2H3
InChIKeyACSYZJHDAJVUOP-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.95
Rot. Bonds9

About 1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol

1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol (PubChem CID 60900257) has the molecular formula C15H22BrF2NO2 and a molecular weight of 366.25 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
PubChem CID60900257
Molecular FormulaC15H22BrF2NO2
Molecular Weight366.25 g/mol
Exact Mass365.08
IUPAC Name1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNc1c(F)cc(F)cc1Br
InChIInChI=1S/C15H22BrF2NO2/c1-10(2)4-3-5-21-9-12(20)8-19-15-13(16)6-11(17)7-14(15)18/h6-7,10,12,19-20H,3-5,8-9H2,1-2H3
InChIKeyACSYZJHDAJVUOP-UHFFFAOYSA-N
XLogP3.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.95
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-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 79055009
(2S)-1-(2-bromo-4,6-difluoroanilino)propan-2-ol
CID 106931841
1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60898960
1-(2-bromo-6-chloro-4-fluoroanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 107611301
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 63333784
1-(5-fluoro-2-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902028
1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
CID 114839425
1-(4-bromo-2,3-dichloroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 107788923
1-(1-methoxypropan-2-yloxy)-3-(2,4,6-trifluoroanilino)propan-2-ol
CID 106990092
1-(2,4-dimethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902815
1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81352872
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol (CID 60900257) is 1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol is CC(C)CCCOCC(O)CNc1c(F)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is ACSYZJHDAJVUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2NO2/c1-10(2)4-3-5-21-9-12(20)8-19-15-13(16)6-11(17)7-14(15)18/h6-7,10,12,19-20H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol?
1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 366.25 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 60900257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).