N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide

C14H17BrF3NO2 — CID 106118024

IUPACN-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCCCC(CCBr)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C14H17BrF3NO2/c1-2-3-8(4-5-15)7-19-14(21)9-6-10(16)12(18)13(20)11(9)17/h6,8,20H,2-5,7H2,1H3,(H,19,21)
InChIKeyABWORIGLOUDRQE-UHFFFAOYSA-N
MW368.19 g/mol
LogP3.74
Rot. Bonds7

About N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide

N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 106118024) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID106118024
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC NameN-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCCCC(CCBr)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C14H17BrF3NO2/c1-2-3-8(4-5-15)7-19-14(21)9-6-10(16)12(18)13(20)11(9)17/h6,8,20H,2-5,7H2,1H3,(H,19,21)
InChIKeyABWORIGLOUDRQE-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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-(4-bromo-2-methylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 114316911
N-[2-(2-bromoethyl)pentyl]-2,6-difluorobenzamide
CID 106117950
N-[2-(2-bromoethyl)pentyl]-2-fluoro-6-hydroxybenzamide
CID 106117986
2-bromo-N-[2-(2-bromoethyl)pentyl]-5-fluorobenzamide
CID 114145829
2-bromo-N-[2-(2-bromoethyl)pentyl]-3-fluorobenzamide
CID 114145812
4-methyl-5-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]pentanoic acid
CID 82008900
3,5-dibromo-N-[2-(2-bromoethyl)pentyl]benzamide
CID 114145772
N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 62651111
N-[2-(2-bromoethyl)pentyl]-2-(3,4-difluorophenyl)acetamide
CID 106117964
N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106255706
2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid
CID 65218696
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide (CID 106118024) is N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide is CCCC(CCBr)CNC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is ABWORIGLOUDRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-2-3-8(4-5-15)7-19-14(21)9-6-10(16)12(18)13(20)11(9)17/h6,8,20H,2-5,7H2,1H3,(H,19,21).
What are the key properties of N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide?
N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 368.19 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 106118024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).