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

C12H22F3NO — CID 55096248

IUPAC4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine
SMILESCC1CCC(N)(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO/c1-10-3-6-11(16,7-4-10)5-2-8-17-9-12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyBIWLZLPNZDUQND-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.25
Rot. Bonds5

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

4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine (PubChem CID 55096248) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine
PubChem CID55096248
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine
SMILESCC1CCC(N)(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO/c1-10-3-6-11(16,7-4-10)5-2-8-17-9-12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyBIWLZLPNZDUQND-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.25
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-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine?
The IUPAC name of 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine (CID 55096248) is 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine.
What is the SMILES notation for 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine?
The canonical SMILES for 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine is CC1CCC(N)(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine?
The InChIKey is BIWLZLPNZDUQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-10-3-6-11(16,7-4-10)5-2-8-17-9-12(13,14)15/h10H,2-9,16H2,1H3.
What are the key properties of 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine?
4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine has a molecular weight of 253.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexan-1-amine is sourced from PubChem (CID 55096248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).