4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one

C16H22F3NO — CID 116614647

IUPAC4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
SMILESCC(C)(C)CC(N)CC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO/c1-15(2,3)10-13(20)9-14(21)8-11-4-6-12(7-5-11)16(17,18)19/h4-7,13H,8-10,20H2,1-3H3
InChIKeyDNNGNQDMCWMVKD-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.97
Rot. Bonds5

About 4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one

4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one (PubChem CID 116614647) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one.

Molecular Properties

Compound Name4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
PubChem CID116614647
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
SMILESCC(C)(C)CC(N)CC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO/c1-15(2,3)10-13(20)9-14(21)8-11-4-6-12(7-5-11)16(17,18)19/h4-7,13H,8-10,20H2,1-3H3
InChIKeyDNNGNQDMCWMVKD-UHFFFAOYSA-N
XLogP3.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
CID 63833110
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one
CID 116614716
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
[4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate
CID 174480491
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
4-amino-6,6-dimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
CID 116614718
4-amino-1-(4-hydroxyphenyl)hexan-2-one
CID 116609109
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
1-[4-(aminomethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116548236

Frequently Asked Questions

What is the IUPAC name of 4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
The IUPAC name of 4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one (CID 116614647) is 4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one.
What is the SMILES notation for 4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
The canonical SMILES for 4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one is CC(C)(C)CC(N)CC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
The InChIKey is DNNGNQDMCWMVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-15(2,3)10-13(20)9-14(21)8-11-4-6-12(7-5-11)16(17,18)19/h4-7,13H,8-10,20H2,1-3H3.
What are the key properties of 4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one has a molecular weight of 301.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one is sourced from PubChem (CID 116614647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).