1-aminobutyl 2,2,2-trifluoroacetate

C6H10F3NO2 — CID 87540991

IUPAC1-aminobutyl 2,2,2-trifluoroacetate
SMILESCCCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-2-3-4(10)12-5(11)6(7,8)9/h4H,2-3,10H2,1H3
InChIKeyWTYRCJZRCXEFDM-UHFFFAOYSA-N
MW185.14 g/mol
LogP1.18
Rot. Bonds3

About 1-aminobutyl 2,2,2-trifluoroacetate

1-aminobutyl 2,2,2-trifluoroacetate (PubChem CID 87540991) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is 1-aminobutyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-aminobutyl 2,2,2-trifluoroacetate
PubChem CID87540991
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Name1-aminobutyl 2,2,2-trifluoroacetate
SMILESCCCC(N)OC(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-2-3-4(10)12-5(11)6(7,8)9/h4H,2-3,10H2,1H3
InChIKeyWTYRCJZRCXEFDM-UHFFFAOYSA-N
XLogP1.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminobutyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-aminobutyl 2,2,2-trifluoroacetate (CID 87540991) is 1-aminobutyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-aminobutyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-aminobutyl 2,2,2-trifluoroacetate is CCCC(N)OC(=O)C(F)(F)F.
What is the InChIKey of 1-aminobutyl 2,2,2-trifluoroacetate?
The InChIKey is WTYRCJZRCXEFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-2-3-4(10)12-5(11)6(7,8)9/h4H,2-3,10H2,1H3.
What are the key properties of 1-aminobutyl 2,2,2-trifluoroacetate?
1-aminobutyl 2,2,2-trifluoroacetate has a molecular weight of 185.14 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87540991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).