N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide

C15H18F3NO2 — CID 56819005

IUPACN-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide
SMILESCC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C15H18F3NO2/c1-11(20)19-10-14(5-7-21-8-6-14)12-3-2-4-13(9-12)15(16,17)18/h2-4,9H,5-8,10H2,1H3,(H,19,20)
InChIKeyKLRTYMRRMGZTBS-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.89
Rot. Bonds3

About N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide

N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide (PubChem CID 56819005) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide
PubChem CID56819005
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC NameN-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide
SMILESCC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C15H18F3NO2/c1-11(20)19-10-14(5-7-21-8-6-14)12-3-2-4-13(9-12)15(16,17)18/h2-4,9H,5-8,10H2,1H3,(H,19,20)
InChIKeyKLRTYMRRMGZTBS-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide?
The IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide (CID 56819005) is N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide is CC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide?
The InChIKey is KLRTYMRRMGZTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-11(20)19-10-14(5-7-21-8-6-14)12-3-2-4-13(9-12)15(16,17)18/h2-4,9H,5-8,10H2,1H3,(H,19,20).
What are the key properties of N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide?
N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide has a molecular weight of 301.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]acetamide is sourced from PubChem (CID 56819005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).