N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide

C9H16F3NO2 — CID 103658306

IUPACN-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide
SMILESCCC(CC)C(O)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-6(4-2)7(14)5-13-8(15)9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,13,15)
InChIKeyMMHUSUTVPWJBLX-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.46
Rot. Bonds5

About N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide

N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide (PubChem CID 103658306) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide
PubChem CID103658306
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC NameN-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide
SMILESCCC(CC)C(O)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-6(4-2)7(14)5-13-8(15)9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,13,15)
InChIKeyMMHUSUTVPWJBLX-UHFFFAOYSA-N
XLogP1.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide (CID 103658306) is N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide is CCC(CC)C(O)CNC(=O)C(F)(F)F.
What is the InChIKey of N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide?
The InChIKey is MMHUSUTVPWJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-3-6(4-2)7(14)5-13-8(15)9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,13,15).
What are the key properties of N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide?
N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide has a molecular weight of 227.23 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-hydroxypentyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 103658306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).