N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine

C16H30F3NO — CID 81033482

IUPACN-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine
SMILESCC1CCC(CNC(C)C)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C16H30F3NO/c1-12(2)20-10-15-7-6-13(3)9-14(15)5-4-8-21-11-16(17,18)19/h12-15,20H,4-11H2,1-3H3
InChIKeyWWSHVPQCQTVBCD-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.40
Rot. Bonds8

About N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine

N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine (PubChem CID 81033482) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine
PubChem CID81033482
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC NameN-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine
SMILESCC1CCC(CNC(C)C)C(CCCOCC(F)(F)F)C1
InChIInChI=1S/C16H30F3NO/c1-12(2)20-10-15-7-6-13(3)9-14(15)5-4-8-21-11-16(17,18)19/h12-15,20H,4-11H2,1-3H3
InChIKeyWWSHVPQCQTVBCD-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine (CID 81033482) is N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine is CC1CCC(CNC(C)C)C(CCCOCC(F)(F)F)C1.
What is the InChIKey of N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine?
The InChIKey is WWSHVPQCQTVBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-12(2)20-10-15-7-6-13(3)9-14(15)5-4-8-21-11-16(17,18)19/h12-15,20H,4-11H2,1-3H3.
What are the key properties of N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine?
N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine has a molecular weight of 309.42 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 81033482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).