N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide

C13H15F3N2O2 — CID 107172249

IUPACN-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESO=C(NC1CCCNCC1)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H15F3N2O2/c14-9-6-8(10(15)12(19)11(9)16)13(20)18-7-2-1-4-17-5-3-7/h6-7,17,19H,1-5H2,(H,18,20)
InChIKeyFKIYTXZFBLKPIM-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.68
Rot. Bonds2

About N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide

N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 107172249) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID107172249
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC NameN-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESO=C(NC1CCCNCC1)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H15F3N2O2/c14-9-6-8(10(15)12(19)11(9)16)13(20)18-7-2-1-4-17-5-3-7/h6-7,17,19H,1-5H2,(H,18,20)
InChIKeyFKIYTXZFBLKPIM-UHFFFAOYSA-N
XLogP1.68
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(azetidin-3-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 66187235
2-chloro-4,5-difluoro-N-piperidin-4-ylbenzamide
CID 119388800
N-(azepan-4-yl)-2,4-dichlorobenzamide
CID 105058883
3,4,5-trifluoro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429053
4-chloro-2,5-difluoro-N-piperidin-3-ylbenzamide
CID 82771489
2,5-difluoro-N-piperidin-4-ylbenzamide
CID 24690587
N-(azepan-4-yl)-4-bromo-3-fluorobenzamide
CID 105059141
N-(azepan-4-yl)-4-chloro-3-fluorobenzamide
CID 107990996
5-fluoro-2-hydroxy-N-piperidin-4-ylbenzamide
CID 115298625
N-(azepan-4-yl)-2,4-dimethylbenzamide
CID 105058394
2,3-difluoro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428838
N-(azepan-4-yl)-2,6-dihydroxybenzamide
CID 107690520

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide (CID 107172249) is N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide is O=C(NC1CCCNCC1)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is FKIYTXZFBLKPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-9-6-8(10(15)12(19)11(9)16)13(20)18-7-2-1-4-17-5-3-7/h6-7,17,19H,1-5H2,(H,18,20).
What are the key properties of N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 288.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 107172249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).