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

C14H17BrF3NO2 — CID 106255706

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCCC(CC)(CBr)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C14H17BrF3NO2/c1-3-14(4-2,6-15)7-19-13(21)8-5-9(16)11(18)12(20)10(8)17/h5,20H,3-4,6-7H2,1-2H3,(H,19,21)
InChIKeyJIJFOYLOZGTECQ-UHFFFAOYSA-N
MW368.19 g/mol
LogP3.74
Rot. Bonds6

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

N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 106255706) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID106255706
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCCC(CC)(CBr)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C14H17BrF3NO2/c1-3-14(4-2,6-15)7-19-13(21)8-5-9(16)11(18)12(20)10(8)17/h5,20H,3-4,6-7H2,1-2H3,(H,19,21)
InChIKeyJIJFOYLOZGTECQ-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 53.74
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-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 114315321
N-[2-(bromomethyl)-2-ethylbutyl]-2,4-difluorobenzamide
CID 106255574
N-[2-(bromomethyl)-2-ethylbutyl]-2,4-difluoro-5-methylbenzamide
CID 106254991
N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 106140043
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 55026463
N-[2-(bromomethyl)-2-ethylbutyl]-3,5-dihydroxybenzamide
CID 106255765
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 43501008
N-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 114316911
N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide
CID 114164719
N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106118024
N-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzamide
CID 114164806
N-[3-(ethylamino)propyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 43601777

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide (CID 106255706) is N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide is CCC(CC)(CBr)CNC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is JIJFOYLOZGTECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-3-14(4-2,6-15)7-19-13(21)8-5-9(16)11(18)12(20)10(8)17/h5,20H,3-4,6-7H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide?
N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 368.19 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 106255706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).