2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide

C10H15F3N2O2 — CID 57168611

IUPAC2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide
SMILESCC1CC(CNC(=O)C(F)(F)F)CNCC1=O
InChIInChI=1S/C10H15F3N2O2/c1-6-2-7(3-14-5-8(6)16)4-15-9(17)10(11,12)13/h6-7,14H,2-5H2,1H3,(H,15,17)
InChIKeyKHQJWQDNMQZSMH-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.48
Rot. Bonds2

About 2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide

2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide (PubChem CID 57168611) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide
PubChem CID57168611
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide
SMILESCC1CC(CNC(=O)C(F)(F)F)CNCC1=O
InChIInChI=1S/C10H15F3N2O2/c1-6-2-7(3-14-5-8(6)16)4-15-9(17)10(11,12)13/h6-7,14H,2-5H2,1H3,(H,15,17)
InChIKeyKHQJWQDNMQZSMH-UHFFFAOYSA-N
XLogP0.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide (CID 57168611) is 2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide is CC1CC(CNC(=O)C(F)(F)F)CNCC1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide?
The InChIKey is KHQJWQDNMQZSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c1-6-2-7(3-14-5-8(6)16)4-15-9(17)10(11,12)13/h6-7,14H,2-5H2,1H3,(H,15,17).
What are the key properties of 2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide?
2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide has a molecular weight of 252.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(5-methyl-6-oxoazepan-3-yl)methyl]acetamide is sourced from PubChem (CID 57168611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).