1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol

C15H23BrFNO2 — CID 60910056

IUPAC1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol
SMILESCCCCCCOCC(O)CNc1cc(Br)ccc1F
InChIInChI=1S/C15H23BrFNO2/c1-2-3-4-5-8-20-11-13(19)10-18-15-9-12(16)6-7-14(15)17/h6-7,9,13,18-19H,2-5,8,10-11H2,1H3
InChIKeyHANZGAQOBRMAFU-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.96
Rot. Bonds10

About 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol

1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol (PubChem CID 60910056) has the molecular formula C15H23BrFNO2 and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol
PubChem CID60910056
Molecular FormulaC15H23BrFNO2
Molecular Weight348.26 g/mol
Exact Mass347.09
IUPAC Name1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol
SMILESCCCCCCOCC(O)CNc1cc(Br)ccc1F
InChIInChI=1S/C15H23BrFNO2/c1-2-3-4-5-8-20-11-13(19)10-18-15-9-12(16)6-7-14(15)17/h6-7,9,13,18-19H,2-5,8,10-11H2,1H3
InChIKeyHANZGAQOBRMAFU-UHFFFAOYSA-N
XLogP3.96
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60908651
1-(2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60898941
1-(2,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60901251
1-(2-butoxyethoxy)-3-(2-fluoro-5-methylanilino)propan-2-ol
CID 60901744
1-(3,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60898959
1-(2,5-dichloroanilino)-3-hexoxypropan-2-ol
CID 63487906
1-(5-chloro-2-methoxyanilino)-3-hexoxypropan-2-ol
CID 60897922
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
CID 107788952
1-(5-bromo-2-fluoroanilino)-3-(4-bromophenoxy)propan-2-ol
CID 63488376
2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol
CID 155231458

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol?
The IUPAC name of 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol (CID 60910056) is 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol?
The canonical SMILES for 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol is CCCCCCOCC(O)CNc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol?
The InChIKey is HANZGAQOBRMAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO2/c1-2-3-4-5-8-20-11-13(19)10-18-15-9-12(16)6-7-14(15)17/h6-7,9,13,18-19H,2-5,8,10-11H2,1H3.
What are the key properties of 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol?
1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol has a molecular weight of 348.26 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol is sourced from PubChem (CID 60910056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).