4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide

C9H16F3NO2 — CID 97236929

IUPAC4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide
SMILESCC(C)[C@H](O)CNC(=O)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)7(14)5-13-8(15)3-4-9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,13,15)/t7-/m1/s1
InChIKeyMMULSGJKOCBTBC-SSDOTTSWSA-N
MW227.23 g/mol
LogP1.46
Rot. Bonds5

About 4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide

4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide (PubChem CID 97236929) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide
PubChem CID97236929
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide
SMILESCC(C)[C@H](O)CNC(=O)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)7(14)5-13-8(15)3-4-9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,13,15)/t7-/m1/s1
InChIKeyMMULSGJKOCBTBC-SSDOTTSWSA-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 4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide (CID 97236929) is 4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide is CC(C)[C@H](O)CNC(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide?
The InChIKey is MMULSGJKOCBTBC-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-6(2)7(14)5-13-8(15)3-4-9(10,11)12/h6-7,14H,3-5H2,1-2H3,(H,13,15)/t7-/m1/s1.
What are the key properties of 4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide?
4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide 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 4,4,4-trifluoro-N-[(2S)-2-hydroxy-3-methylbutyl]butanamide is sourced from PubChem (CID 97236929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).