N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide

C7H12F3NO2 — CID 155154968

IUPACN-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide
SMILESCC(=O)NCC(CO)CC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(13)11-3-6(4-12)2-7(8,9)10/h6,12H,2-4H2,1H3,(H,11,13)
InChIKeyIVLQMRYKSMXXTO-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.68
Rot. Bonds4

About N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide

N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide (PubChem CID 155154968) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide.

Molecular Properties

Compound NameN-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide
PubChem CID155154968
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC NameN-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide
SMILESCC(=O)NCC(CO)CC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(13)11-3-6(4-12)2-7(8,9)10/h6,12H,2-4H2,1H3,(H,11,13)
InChIKeyIVLQMRYKSMXXTO-UHFFFAOYSA-N
XLogP0.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide?
The IUPAC name of N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide (CID 155154968) is N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide.
What is the SMILES notation for N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide?
The canonical SMILES for N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide is CC(=O)NCC(CO)CC(F)(F)F.
What is the InChIKey of N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide?
The InChIKey is IVLQMRYKSMXXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-5(13)11-3-6(4-12)2-7(8,9)10/h6,12H,2-4H2,1H3,(H,11,13).
What are the key properties of N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide?
N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide has a molecular weight of 199.17 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4,4-trifluoro-2-(hydroxymethyl)butyl]acetamide is sourced from PubChem (CID 155154968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).