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

C16H30F3NO — CID 81032573

IUPACN-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine
SMILESCCCC1CCC(CNC)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C16H30F3NO/c1-3-5-13-7-8-15(11-20-2)14(10-13)6-4-9-21-12-16(17,18)19/h13-15,20H,3-12H2,1-2H3
InChIKeyLIDNEUKLFQVXEL-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.40
Rot. Bonds9

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

N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine (PubChem CID 81032573) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine
PubChem CID81032573
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC NameN-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine
SMILESCCCC1CCC(CNC)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C16H30F3NO/c1-3-5-13-7-8-15(11-20-2)14(10-13)6-4-9-21-12-16(17,18)19/h13-15,20H,3-12H2,1-2H3
InChIKeyLIDNEUKLFQVXEL-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 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 ≤ 54.40
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 N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine?
The IUPAC name of N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine (CID 81032573) is N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine?
The canonical SMILES for N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine is CCCC1CCC(CNC)C(CCCOCC(F)(F)F)C1.
What is the InChIKey of N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine?
The InChIKey is LIDNEUKLFQVXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-3-5-13-7-8-15(11-20-2)14(10-13)6-4-9-21-12-16(17,18)19/h13-15,20H,3-12H2,1-2H3.
What are the key properties of N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine?
N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine has a molecular weight of 309.42 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methanamine is sourced from PubChem (CID 81032573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).