N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide

C13H15BrF3NO2 — CID 114315321

IUPACN-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCCC(CC)(CBr)NC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H15BrF3NO2/c1-3-13(4-2,6-14)18-12(20)7-5-8(15)10(17)11(19)9(7)16/h5,19H,3-4,6H2,1-2H3,(H,18,20)
InChIKeyFXIVKVQEOBPUBL-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.49
Rot. Bonds5

About N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide

N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 114315321) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID114315321
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCCC(CC)(CBr)NC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H15BrF3NO2/c1-3-13(4-2,6-14)18-12(20)7-5-8(15)10(17)11(19)9(7)16/h5,19H,3-4,6H2,1-2H3,(H,18,20)
InChIKeyFXIVKVQEOBPUBL-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106255706
N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 61120957
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide
CID 107868120
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
CID 107868190
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
CID 114020482
2-amino-N-(3-ethylpentan-3-yl)-4,5-difluorobenzamide
CID 65039606
N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 106140043
N-(1-amino-2,4-dimethylpentan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 115309822
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 55026463
2,4,5-trifluoro-3-hydroxy-N-(2-methoxyethoxy)benzamide
CID 82722465

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide (CID 114315321) is N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide is CCC(CC)(CBr)NC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is FXIVKVQEOBPUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-3-13(4-2,6-14)18-12(20)7-5-8(15)10(17)11(19)9(7)16/h5,19H,3-4,6H2,1-2H3,(H,18,20).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide?
N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 354.17 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 114315321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).