N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide

C13H14F5NO2 — CID 65113934

IUPACN-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide
SMILESCCC(O)(CC)CNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H14F5NO2/c1-3-13(21,4-2)5-19-12(20)6-7(14)9(16)11(18)10(17)8(6)15/h21H,3-5H2,1-2H3,(H,19,20)
InChIKeyMSVWJBVKCJIXHF-UHFFFAOYSA-N
MW311.25 g/mol
LogP2.66
Rot. Bonds5

About N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide

N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide (PubChem CID 65113934) has the molecular formula C13H14F5NO2 and a molecular weight of 311.25 g/mol. Its IUPAC name is N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide
PubChem CID65113934
Molecular FormulaC13H14F5NO2
Molecular Weight311.25 g/mol
Exact Mass311.09
IUPAC NameN-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide
SMILESCCC(O)(CC)CNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H14F5NO2/c1-3-13(21,4-2)5-19-12(20)6-7(14)9(16)11(18)10(17)8(6)15/h21H,3-5H2,1-2H3,(H,19,20)
InChIKeyMSVWJBVKCJIXHF-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide
CID 111780819
N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzamide
CID 65111998
2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 106244759
N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide
CID 64991463
N-(2-ethyl-2-hydroxybutyl)-4-(trifluoromethyl)benzamide
CID 65112295
4-acetyl-N-(2-ethyl-2-hydroxybutyl)benzamide
CID 111483322
2-amino-N-(2-ethyl-2-hydroxybutyl)-4-fluorobenzamide
CID 65108644
3-N-(2-ethyl-2-hydroxybutyl)-1-N-methylbenzene-1,3-dicarboxamide
CID 111483358
2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide
CID 60697788
N-(2-ethyl-2-hydroxybutyl)-3-fluoro-4-morpholin-4-ylbenzamide
CID 111463405
N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide
CID 111463479
N-(2-ethyl-2-hydroxybutyl)-3-pyrrol-1-ylbenzamide
CID 65113690

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide (CID 65113934) is N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide is CCC(O)(CC)CNC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is MSVWJBVKCJIXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NO2/c1-3-13(21,4-2)5-19-12(20)6-7(14)9(16)11(18)10(17)8(6)15/h21H,3-5H2,1-2H3,(H,19,20).
What are the key properties of N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide?
N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 311.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 65113934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).