4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol

C12H16BrF2NO2 — CID 104924965

IUPAC4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
SMILESCCC(NCC(O)C(F)F)c1cc(Br)ccc1O
InChIInChI=1S/C12H16BrF2NO2/c1-2-9(16-6-11(18)12(14)15)8-5-7(13)3-4-10(8)17/h3-5,9,11-12,16-18H,2,6H2,1H3
InChIKeyNSXGKUIYRMWRBN-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.82
Rot. Bonds6

About 4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol

4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol (PubChem CID 104924965) has the molecular formula C12H16BrF2NO2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
PubChem CID104924965
Molecular FormulaC12H16BrF2NO2
Molecular Weight324.17 g/mol
Exact Mass323.03
IUPAC Name4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
SMILESCCC(NCC(O)C(F)F)c1cc(Br)ccc1O
InChIInChI=1S/C12H16BrF2NO2/c1-2-9(16-6-11(18)12(14)15)8-5-7(13)3-4-10(8)17/h3-5,9,11-12,16-18H,2,6H2,1H3
InChIKeyNSXGKUIYRMWRBN-UHFFFAOYSA-N
XLogP2.82
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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3-[1-(3-bromophenyl)propylamino]-1,1-difluoropropan-2-ol
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4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol
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2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
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CID 43107616
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CID 43123237

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol (CID 104924965) is 4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol is CCC(NCC(O)C(F)F)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol?
The InChIKey is NSXGKUIYRMWRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO2/c1-2-9(16-6-11(18)12(14)15)8-5-7(13)3-4-10(8)17/h3-5,9,11-12,16-18H,2,6H2,1H3.
What are the key properties of 4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol?
4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol has a molecular weight of 324.17 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol is sourced from PubChem (CID 104924965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).