1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine

C12H20F3N3O — CID 106721446

IUPAC1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cn(CCCOCC(F)(F)F)cn1
InChIInChI=1S/C12H20F3N3O/c1-2-10(16)6-11-7-18(9-17-11)4-3-5-19-8-12(13,14)15/h7,9-10H,2-6,8,16H2,1H3
InChIKeyPJOYHCFRPGMTLH-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.13
Rot. Bonds8

About 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine

1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine (PubChem CID 106721446) 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-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine
PubChem CID106721446
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cn(CCCOCC(F)(F)F)cn1
InChIInChI=1S/C12H20F3N3O/c1-2-10(16)6-11-7-18(9-17-11)4-3-5-19-8-12(13,14)15/h7,9-10H,2-6,8,16H2,1H3
InChIKeyPJOYHCFRPGMTLH-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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Related Compounds

CID 55212033
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CID 57872136
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CID 90751246
CID 90751246
CID 91172428
CID 91172428
CID 129102621
CID 129102621
CID 130469584
CID 130469584
CID 137440031
CID 137440031
CID 144043513
CID 144043513
CID 144950523
CID 144950523
CID 152073961
CID 152073961

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine (CID 106721446) is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine is CCC(N)Cc1cn(CCCOCC(F)(F)F)cn1.
What is the InChIKey of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine?
The InChIKey is PJOYHCFRPGMTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-2-10(16)6-11-7-18(9-17-11)4-3-5-19-8-12(13,14)15/h7,9-10H,2-6,8,16H2,1H3.
What are the key properties of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]butan-2-amine?
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-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-4-yl]butan-2-amine is sourced from PubChem (CID 106721446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).