N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide

C11H9F3N2O2 — CID 62651111

IUPACN-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCC(C#N)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C11H9F3N2O2/c1-5(3-15)4-16-11(18)6-2-7(12)9(14)10(17)8(6)13/h2,5,17H,4H2,1H3,(H,16,18)
InChIKeyMFPHVWXPRKQSKA-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.70
Rot. Bonds3

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

N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 62651111) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID62651111
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC NameN-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCC(C#N)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C11H9F3N2O2/c1-5(3-15)4-16-11(18)6-2-7(12)9(14)10(17)8(6)13/h2,5,17H,4H2,1H3,(H,16,18)
InChIKeyMFPHVWXPRKQSKA-UHFFFAOYSA-N
XLogP1.70
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide (CID 62651111) is N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide is CC(C#N)CNC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is MFPHVWXPRKQSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-5(3-15)4-16-11(18)6-2-7(12)9(14)10(17)8(6)13/h2,5,17H,4H2,1H3,(H,16,18).
What are the key properties of N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide?
N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 258.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 62651111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).