3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate

C10H18F3NO2 — CID 82531989

IUPAC3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate
SMILESCC(C)CCNCCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-8(2)4-6-14-5-3-7-16-9(15)10(11,12)13/h8,14H,3-7H2,1-2H3
InChIKeyHSRZMSDQVSFAKZ-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.12
Rot. Bonds7

About 3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate

3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate (PubChem CID 82531989) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate
PubChem CID82531989
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate
SMILESCC(C)CCNCCCOC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-8(2)4-6-14-5-3-7-16-9(15)10(11,12)13/h8,14H,3-7H2,1-2H3
InChIKeyHSRZMSDQVSFAKZ-UHFFFAOYSA-N
XLogP2.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylbutylamino)propyl 2-methylpropanoate
CID 82532012
[(5R)-5-aminohexyl] 2,2,2-trifluoroacetate
CID 88924333
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
5-(3-methylbutylamino)pentyl butanoate
CID 82531935
3-(3-methylbutylamino)propyl 2-phenylacetate
CID 82531995
5-(3-methylbutylamino)pentyl cyclopropanecarboxylate
CID 82531930
3-methyl-N-(3-propan-2-yloxypropyl)butan-1-amine
CID 28726639
2-[3-(3-methylbutylamino)propoxy]ethanol
CID 103578781
2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate
CID 82531905
4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
CID 91692720
3-(3-methylbutylamino)propyl furan-2-carboxylate
CID 82532005
tricosyl 2,2,2-trifluoroacetate
CID 14574257

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate (CID 82531989) is 3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate is CC(C)CCNCCCOC(=O)C(F)(F)F.
What is the InChIKey of 3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate?
The InChIKey is HSRZMSDQVSFAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-8(2)4-6-14-5-3-7-16-9(15)10(11,12)13/h8,14H,3-7H2,1-2H3.
What are the key properties of 3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate?
3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate has a molecular weight of 241.25 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 82531989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).