2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide

C10H9BrF3NO2 — CID 138561704

IUPAC2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1Br
InChIInChI=1S/C10H9BrF3NO2/c1-5-2-3-6(4-7(5)11)9(17,8(15)16)10(12,13)14/h2-4,17H,1H3,(H2,15,16)
InChIKeyUCPPVHQCNJDELK-UHFFFAOYSA-N
MW312.09 g/mol
LogP1.99
Rot. Bonds2

About 2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide

2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 138561704) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID138561704
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Name2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1Br
InChIInChI=1S/C10H9BrF3NO2/c1-5-2-3-6(4-7(5)11)9(17,8(15)16)10(12,13)14/h2-4,17H,1H3,(H2,15,16)
InChIKeyUCPPVHQCNJDELK-UHFFFAOYSA-N
XLogP1.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-4-methylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-one
CID 161045811
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-(4-bromo-3-methylphenyl)-2,2-difluoroacetamide
CID 130135911
2-bromo-4-(1,1-difluoroethyl)-1-methylbenzene
CID 54772269
2,3-dihydroxy-2,3-bis(4-methylphenyl)butanediamide
CID 141074859
3-amino-6-[5-(3-amino-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazine-2-carboxamide
CID 150317870
2-[3-[5-amino-6-(6-methyl-3-pyridinyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide;bis(2,2,2-trifluoroacetic acid)
CID 156514181
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
2-[3-[5-amino-6-(4-hydroxypent-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 151836507
2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 153389218
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
2-amino-2-(3-bromo-4-fluorophenyl)propanamide
CID 62913339

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide (CID 138561704) is 2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is UCPPVHQCNJDELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c1-5-2-3-6(4-7(5)11)9(17,8(15)16)10(12,13)14/h2-4,17H,1H3,(H2,15,16).
What are the key properties of 2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide?
2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 312.09 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 138561704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).