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

C12H17BrFNO2 — CID 83231577

IUPAC1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNO2/c1-8(2)15-6-9(16)7-17-10-3-4-12(14)11(13)5-10/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyXVURLFXNQVOFHX-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.33
Rot. Bonds6

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

1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 83231577) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID83231577
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNO2/c1-8(2)15-6-9(16)7-17-10-3-4-12(14)11(13)5-10/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyXVURLFXNQVOFHX-UHFFFAOYSA-N
XLogP2.33
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
2-[2-hydroxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 101042913
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(3-bromo-4-fluoroanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 104777587
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
2-bromo-4-(2,2-difluoroethoxy)-1-fluorobenzene
CID 83231769

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol (CID 83231577) is 1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is XVURLFXNQVOFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-8(2)15-6-9(16)7-17-10-3-4-12(14)11(13)5-10/h3-5,8-9,15-16H,6-7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol?
1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 306.18 g/mol, XLogP of 2.33, 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-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 83231577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).