2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one

C12H20F3NO — CID 126750313

IUPAC2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCC(C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO/c1-11(2,3)10(17)16-7-4-5-9(6-8-16)12(13,14)15/h9H,4-8H2,1-3H3
InChIKeyPLMHDRLBMXXZNA-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.22
Rot. Bonds

About 2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one

2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one (PubChem CID 126750313) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one
PubChem CID126750313
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCCC(C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO/c1-11(2,3)10(17)16-7-4-5-9(6-8-16)12(13,14)15/h9H,4-8H2,1-3H3
InChIKeyPLMHDRLBMXXZNA-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 143567977
2,2,2-trifluoro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 62733731
1-[4-(2-hydroxyethyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 155951870
(4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 102557378
2,2-dimethyl-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 40543342
1-[3,5-bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 126750039
N,N-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 115661303
[(2S)-1-methylpyrrolidin-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 131915676
1-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 107224185
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 168727093
1-[4-(azepan-1-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110667071
(3S)-3-(trifluoromethyl)piperidine-1-carbonyl chloride
CID 165491183

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one (CID 126750313) is 2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCCC(C(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one?
The InChIKey is PLMHDRLBMXXZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-11(2,3)10(17)16-7-4-5-9(6-8-16)12(13,14)15/h9H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one?
2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 126750313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).