[4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine

C16H30F3NO — CID 63522502

IUPAC[4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine
SMILESCCCCC1CCC(CN)(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C16H30F3NO/c1-2-3-5-14-6-9-15(12-20,10-7-14)8-4-11-21-13-16(17,18)19/h14H,2-13,20H2,1H3
InChIKeyFINOODXSPPRKNS-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.67
Rot. Bonds9

About [4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine

[4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine (PubChem CID 63522502) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is [4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine
PubChem CID63522502
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC Name[4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine
SMILESCCCCC1CCC(CN)(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C16H30F3NO/c1-2-3-5-14-6-9-15(12-20,10-7-14)8-4-11-21-13-16(17,18)19/h14H,2-13,20H2,1H3
InChIKeyFINOODXSPPRKNS-UHFFFAOYSA-N
XLogP4.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.67
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]cyclohexyl]methanamine?
The IUPAC name of [4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine (CID 63522502) is [4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine?
The canonical SMILES for [4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine is CCCCC1CCC(CN)(CCCOCC(F)(F)F)CC1.
What is the InChIKey of [4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine?
The InChIKey is FINOODXSPPRKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-2-3-5-14-6-9-15(12-20,10-7-14)8-4-11-21-13-16(17,18)19/h14H,2-13,20H2,1H3.
What are the key properties of [4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine?
[4-butyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine has a molecular weight of 309.42 g/mol, XLogP of 4.67, 9 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]cyclohexyl]methanamine is sourced from PubChem (CID 63522502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).