2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one

C13H23F3N2O — CID 79811355

IUPAC2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one
SMILESCC(C)C1CCCN(C(=O)C(C)(N)C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-9(2)10-5-4-7-18(8-6-10)11(19)12(3,17)13(14,15)16/h9-10H,4-8,17H2,1-3H3
InChIKeyGWIKLAPYEMYNFJ-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.55
Rot. Bonds2

About 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one

2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one (PubChem CID 79811355) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one
PubChem CID79811355
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one
SMILESCC(C)C1CCCN(C(=O)C(C)(N)C(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O/c1-9(2)10-5-4-7-18(8-6-10)11(19)12(3,17)13(14,15)16/h9-10H,4-8,17H2,1-3H3
InChIKeyGWIKLAPYEMYNFJ-UHFFFAOYSA-N
XLogP2.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one (CID 79811355) is 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one is CC(C)C1CCCN(C(=O)C(C)(N)C(F)(F)F)CC1.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one?
The InChIKey is GWIKLAPYEMYNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-9(2)10-5-4-7-18(8-6-10)11(19)12(3,17)13(14,15)16/h9-10H,4-8,17H2,1-3H3.
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one?
2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one has a molecular weight of 280.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylazepan-1-yl)propan-1-one is sourced from PubChem (CID 79811355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).