1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine

C12H20F3N3O — CID 63097059

IUPAC1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine
SMILESCCC(N)Cc1nccn1CCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-2-10(16)8-11-17-4-6-18(11)5-3-7-19-9-12(13,14)15/h4,6,10H,2-3,5,7-9,16H2,1H3
InChIKeyQRWWPTNPCQJYSH-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.13
Rot. Bonds8

About 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine

1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine (PubChem CID 63097059) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine
PubChem CID63097059
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine
SMILESCCC(N)Cc1nccn1CCCOCC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-2-10(16)8-11-17-4-6-18(11)5-3-7-19-9-12(13,14)15/h4,6,10H,2-3,5,7-9,16H2,1H3
InChIKeyQRWWPTNPCQJYSH-UHFFFAOYSA-N
XLogP2.13
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine?
The IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine (CID 63097059) is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine?
The canonical SMILES for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine is CCC(N)Cc1nccn1CCCOCC(F)(F)F.
What is the InChIKey of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine?
The InChIKey is QRWWPTNPCQJYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-2-10(16)8-11-17-4-6-18(11)5-3-7-19-9-12(13,14)15/h4,6,10H,2-3,5,7-9,16H2,1H3.
What are the key properties of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine?
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine has a molecular weight of 279.31 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-2-yl]butan-2-amine is sourced from PubChem (CID 63097059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).