5-(aminomethyl)-1,1,1-trifluorooctan-4-one

C9H16F3NO — CID 116574650

IUPAC5-(aminomethyl)-1,1,1-trifluorooctan-4-one
SMILESCCCC(CN)C(=O)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-2-3-7(6-13)8(14)4-5-9(10,11)12/h7H,2-6,13H2,1H3
InChIKeyRJFGKMLBFSIPAF-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.27
Rot. Bonds6

About 5-(aminomethyl)-1,1,1-trifluorooctan-4-one

5-(aminomethyl)-1,1,1-trifluorooctan-4-one (PubChem CID 116574650) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 5-(aminomethyl)-1,1,1-trifluorooctan-4-one.

Molecular Properties

Compound Name5-(aminomethyl)-1,1,1-trifluorooctan-4-one
PubChem CID116574650
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name5-(aminomethyl)-1,1,1-trifluorooctan-4-one
SMILESCCCC(CN)C(=O)CCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-2-3-7(6-13)8(14)4-5-9(10,11)12/h7H,2-6,13H2,1H3
InChIKeyRJFGKMLBFSIPAF-UHFFFAOYSA-N
XLogP2.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

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Related Compounds

3-Amino-4,4-difluoro-2-methyltridecan-5-one
CID 11615909
1,4-Diamino-2,2-difluoro-6-methylheptan-3-one
CID 53683365
3-(2-Aminoethyl)-3-fluorohexan-2-one
CID 91612917
(3R)-3-(aminomethyl)-5-fluoro-5-methylhexan-2-one
CID 117960445
(4R)-4-amino-4-(4,4-difluorocyclohexyl)butan-2-one
CID 121426448
2-(Aminomethyl)-4-(1,1-difluoropropyl)-3-methylcyclohexan-1-one
CID 135136296
7-Amino-4,4-difluoro-2-methylheptan-3-one
CID 138747779
7-Amino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-one
CID 139888232
1-Amino-7,7-difluorooctan-3-one
CID 156447847
(2-Acetyl-4-fluoro-4-methylpentyl)azanium
CID 159752519
(5S,6R)-7-amino-5-(fluoromethyl)-4,6-dimethylheptan-3-one
CID 163483566
8-(2-Aminoethyl)-1,1,1-trifluoro-9,9-dimethyldecan-5-one
CID 113539082

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1,1,1-trifluorooctan-4-one?
The IUPAC name of 5-(aminomethyl)-1,1,1-trifluorooctan-4-one (CID 116574650) is 5-(aminomethyl)-1,1,1-trifluorooctan-4-one.
What is the SMILES notation for 5-(aminomethyl)-1,1,1-trifluorooctan-4-one?
The canonical SMILES for 5-(aminomethyl)-1,1,1-trifluorooctan-4-one is CCCC(CN)C(=O)CCC(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-1,1,1-trifluorooctan-4-one?
The InChIKey is RJFGKMLBFSIPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-2-3-7(6-13)8(14)4-5-9(10,11)12/h7H,2-6,13H2,1H3.
What are the key properties of 5-(aminomethyl)-1,1,1-trifluorooctan-4-one?
5-(aminomethyl)-1,1,1-trifluorooctan-4-one has a molecular weight of 211.23 g/mol, XLogP of 2.27, 6 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-trifluorooctan-4-one is sourced from PubChem (CID 116574650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).