1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol

C15H14BrF2NO2 — CID 104777587

IUPAC1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol
SMILESOC(CNc1ccc(F)c(Br)c1)COc1ccc(F)cc1
InChIInChI=1S/C15H14BrF2NO2/c16-14-7-11(3-6-15(14)18)19-8-12(20)9-21-13-4-1-10(17)2-5-13/h1-7,12,19-20H,8-9H2
InChIKeyMDJHVFHYEHBRLA-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.58
Rot. Bonds6

About 1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol

1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 104777587) has the molecular formula C15H14BrF2NO2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol
PubChem CID104777587
Molecular FormulaC15H14BrF2NO2
Molecular Weight358.18 g/mol
Exact Mass357.02
IUPAC Name1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol
SMILESOC(CNc1ccc(F)c(Br)c1)COc1ccc(F)cc1
InChIInChI=1S/C15H14BrF2NO2/c16-14-7-11(3-6-15(14)18)19-8-12(20)9-21-13-4-1-10(17)2-5-13/h1-7,12,19-20H,8-9H2
InChIKeyMDJHVFHYEHBRLA-UHFFFAOYSA-N
XLogP3.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-fluoroanilino)-3-[4-[(2R)-3-(4-fluoroanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1377310
1-(4-fluorophenoxy)-3-(3-methylanilino)propan-2-ol
CID 60719889
1-(4-fluorophenoxy)-3-(3-methoxyanilino)propan-2-ol
CID 60719805
1-(4-bromophenoxy)-3-(2,5-difluoroanilino)propan-2-ol
CID 60898264
1-(4-chlorophenoxy)-3-(3,4-dichloroanilino)propan-2-ol
CID 63488455
1-(2-bromo-5-fluoroanilino)-3-(4-bromophenoxy)propan-2-ol
CID 107635766
1-(4-bromophenoxy)-3-(3-fluoro-5-methylanilino)propan-2-ol
CID 79044447
1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 83231577
1-(5-bromo-2-fluoroanilino)-3-(4-bromophenoxy)propan-2-ol
CID 63488376
1-(2,3-difluoroanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 61074852
1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 107633833
(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1362683

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol (CID 104777587) is 1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol is OC(CNc1ccc(F)c(Br)c1)COc1ccc(F)cc1.
What is the InChIKey of 1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is MDJHVFHYEHBRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO2/c16-14-7-11(3-6-15(14)18)19-8-12(20)9-21-13-4-1-10(17)2-5-13/h1-7,12,19-20H,8-9H2.
What are the key properties of 1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol?
1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 358.18 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 104777587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).