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

C16H17BrFNO2 — CID 107633833

IUPAC1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol
SMILESCc1c(Br)cccc1NCC(O)COc1ccc(F)cc1
InChIInChI=1S/C16H17BrFNO2/c1-11-15(17)3-2-4-16(11)19-9-13(20)10-21-14-7-5-12(18)6-8-14/h2-8,13,19-20H,9-10H2,1H3
InChIKeyYYWAOPRZQPAJFG-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.75
Rot. Bonds6

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

1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 107633833) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol
PubChem CID107633833
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol
SMILESCc1c(Br)cccc1NCC(O)COc1ccc(F)cc1
InChIInChI=1S/C16H17BrFNO2/c1-11-15(17)3-2-4-16(11)19-9-13(20)10-21-14-7-5-12(18)6-8-14/h2-8,13,19-20H,9-10H2,1H3
InChIKeyYYWAOPRZQPAJFG-UHFFFAOYSA-N
XLogP3.75
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-difluoroanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 61074852
1-(4-fluorophenoxy)-3-(3-methylanilino)propan-2-ol
CID 60719889
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
1-(2-bromo-5-fluoroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 107635972
1-(2-bromo-5-fluoroanilino)-3-(4-bromophenoxy)propan-2-ol
CID 107635766
(2R)-1-(4-fluoroanilino)-3-[4-[(2R)-3-(4-fluoroanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1377310
1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 104777587
1-(4-bromophenoxy)-3-(2,5-difluoroanilino)propan-2-ol
CID 60898264
1-(4-fluorophenoxy)-3-(3-methoxyanilino)propan-2-ol
CID 60719805
1-(4-bromophenoxy)-3-(2-fluoro-5-methylanilino)propan-2-ol
CID 60900397
1-(4-bromophenoxy)-3-(2-ethylanilino)propan-2-ol
CID 60721029
1-(4-bromophenoxy)-3-(3-fluoro-5-methylanilino)propan-2-ol
CID 79044447

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol (CID 107633833) is 1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol is Cc1c(Br)cccc1NCC(O)COc1ccc(F)cc1.
What is the InChIKey of 1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is YYWAOPRZQPAJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-11-15(17)3-2-4-16(11)19-9-13(20)10-21-14-7-5-12(18)6-8-14/h2-8,13,19-20H,9-10H2,1H3.
What are the key properties of 1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol?
1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 354.22 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 107633833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).