5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one

C9H16F3NO — CID 116611006

IUPAC5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one
SMILESCCC(C)(CN)C(=O)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-3-8(2,6-13)7(14)4-5-9(10,11)12/h3-6,13H2,1-2H3
InChIKeyOIYOTANVZPAQDB-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.27
Rot. Bonds5

About 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one

5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one (PubChem CID 116611006) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one.

Molecular Properties

Compound Name5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one
PubChem CID116611006
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one
SMILESCCC(C)(CN)C(=O)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-3-8(2,6-13)7(14)4-5-9(10,11)12/h3-6,13H2,1-2H3
InChIKeyOIYOTANVZPAQDB-UHFFFAOYSA-N
XLogP2.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
2-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 114290297
5-ethyl-1,1,1-trifluoro-5-hydroxyheptan-4-one
CID 103447033
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
2-amino-1,1,1,6,6,6-hexafluoro-2-methylhexan-3-one
CID 116593115
4-(aminomethyl)-4-methyl-1-propylsulfonylhexan-3-one
CID 106736910
3-(aminomethyl)-3-ethyl-7,7-dimethyloctan-4-one
CID 116603712
5-(aminomethyl)-5-methylhept-1-en-4-one
CID 116610754
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
CID 79964069
2-(aminomethyl)-N,2-dimethylbutanamide
CID 114290214
2-(aminomethyl)-N-ethyl-2-methylbutanamide
CID 114290216
3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one
CID 105412081

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one?
The IUPAC name of 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one (CID 116611006) is 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one.
What is the SMILES notation for 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one?
The canonical SMILES for 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one is CCC(C)(CN)C(=O)CCC(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one?
The InChIKey is OIYOTANVZPAQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-3-8(2,6-13)7(14)4-5-9(10,11)12/h3-6,13H2,1-2H3.
What are the key properties of 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one?
5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one has a molecular weight of 211.23 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one is sourced from PubChem (CID 116611006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).