3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide

C13H18FNO2 — CID 67574520

IUPAC3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide
SMILESCC(c1ccc(F)cc1CO)C(C)(C)C(N)=O
InChIInChI=1S/C13H18FNO2/c1-8(13(2,3)12(15)17)11-5-4-10(14)6-9(11)7-16/h4-6,8,16H,7H2,1-3H3,(H2,15,17)
InChIKeyMHWHXXIXHXCTSU-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.93
Rot. Bonds4

About 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide

3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide (PubChem CID 67574520) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound Name3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide
PubChem CID67574520
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide
SMILESCC(c1ccc(F)cc1CO)C(C)(C)C(N)=O
InChIInChI=1S/C13H18FNO2/c1-8(13(2,3)12(15)17)11-5-4-10(14)6-9(11)7-16/h4-6,8,16H,7H2,1-3H3,(H2,15,17)
InChIKeyMHWHXXIXHXCTSU-UHFFFAOYSA-N
XLogP1.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide?
The IUPAC name of 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide (CID 67574520) is 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide?
The canonical SMILES for 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide is CC(c1ccc(F)cc1CO)C(C)(C)C(N)=O.
What is the InChIKey of 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide?
The InChIKey is MHWHXXIXHXCTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8(13(2,3)12(15)17)11-5-4-10(14)6-9(11)7-16/h4-6,8,16H,7H2,1-3H3,(H2,15,17).
What are the key properties of 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide?
3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide has a molecular weight of 239.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 67574520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).