4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine

C15H28F3NO — CID 65020503

IUPAC4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine
SMILESCCCCC1CCC(N)(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C15H28F3NO/c1-2-3-5-13-6-9-14(19,10-7-13)8-4-11-20-12-15(16,17)18/h13H,2-12,19H2,1H3
InChIKeyDCEJACMWUJXRNL-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.42
Rot. Bonds8

About 4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine

4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine (PubChem CID 65020503) has the molecular formula C15H28F3NO and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine
PubChem CID65020503
Molecular FormulaC15H28F3NO
Molecular Weight295.39 g/mol
Exact Mass295.21
IUPAC Name4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine
SMILESCCCCC1CCC(N)(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C15H28F3NO/c1-2-3-5-13-6-9-14(19,10-7-13)8-4-11-20-12-15(16,17)18/h13H,2-12,19H2,1H3
InChIKeyDCEJACMWUJXRNL-UHFFFAOYSA-N
XLogP4.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine?
The IUPAC name of 4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine (CID 65020503) is 4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine.
What is the SMILES notation for 4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine?
The canonical SMILES for 4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine is CCCCC1CCC(N)(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine?
The InChIKey is DCEJACMWUJXRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3NO/c1-2-3-5-13-6-9-14(19,10-7-13)8-4-11-20-12-15(16,17)18/h13H,2-12,19H2,1H3.
What are the key properties of 4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine?
4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine has a molecular weight of 295.39 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine is sourced from PubChem (CID 65020503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).