N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide

C11H10BrF4NO2 — CID 86628462

IUPACN-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCC(O)c1ccc(F)c(Br)c1)C(F)(F)F
InChIInChI=1S/C11H10BrF4NO2/c12-7-5-6(1-2-8(7)13)9(18)3-4-17-10(19)11(14,15)16/h1-2,5,9,18H,3-4H2,(H,17,19)
InChIKeyXQYITYHSYSLPOI-UHFFFAOYSA-N
MW344.10 g/mol
LogP2.69
Rot. Bonds4

About N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide

N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 86628462) has the molecular formula C11H10BrF4NO2 and a molecular weight of 344.10 g/mol. Its IUPAC name is N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
PubChem CID86628462
Molecular FormulaC11H10BrF4NO2
Molecular Weight344.10 g/mol
Exact Mass342.98
IUPAC NameN-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCC(O)c1ccc(F)c(Br)c1)C(F)(F)F
InChIInChI=1S/C11H10BrF4NO2/c12-7-5-6(1-2-8(7)13)9(18)3-4-17-10(19)11(14,15)16/h1-2,5,9,18H,3-4H2,(H,17,19)
InChIKeyXQYITYHSYSLPOI-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.10
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 76624652
2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide
CID 87084540
1-(3-bromo-4-fluorophenyl)ethane-1,2-diol
CID 70906663
N-[(2R)-2-(3-bromo-4-fluorophenyl)-2-hydroxyethyl]prop-2-enamide
CID 166414364
N-[(3R)-3-(3-butylsulfonylphenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide
CID 87519043
1-(3-bromo-4-fluorophenyl)-2-(ethylamino)ethanol
CID 62774882
3-(3-bromo-4-fluorophenyl)-3-hydroxypropanenitrile
CID 66629194
1-(3-bromo-4-fluorophenyl)-3,4,4-trimethylpentan-1-ol
CID 79747122
2,2,2-trifluoro-N-[3-hydroxy-3-[3-(3-hydroxy-3-propylhex-1-ynyl)-4-methoxyphenyl]propyl]acetamide
CID 86628465
2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide
CID 87519595
1-(3-bromo-4-fluorophenyl)-1-ethoxypropan-2-one
CID 83225605
1-(3-bromo-4-fluorophenyl)-3-methylhexan-1-ol
CID 65147954

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide (CID 86628462) is N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide is O=C(NCCC(O)c1ccc(F)c(Br)c1)C(F)(F)F.
What is the InChIKey of N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
The InChIKey is XQYITYHSYSLPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF4NO2/c12-7-5-6(1-2-8(7)13)9(18)3-4-17-10(19)11(14,15)16/h1-2,5,9,18H,3-4H2,(H,17,19).
What are the key properties of N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide?
N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 344.10 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromo-4-fluorophenyl)-3-hydroxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86628462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).