N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine

C16H24F3NO — CID 62516586

IUPACN-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
SMILESCNCC(CCCOCC(F)(F)F)Cc1ccc(C)cc1
InChIInChI=1S/C16H24F3NO/c1-13-5-7-14(8-6-13)10-15(11-20-2)4-3-9-21-12-16(17,18)19/h5-8,15,20H,3-4,9-12H2,1-2H3
InChIKeyYDXBFJIANARYRT-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.73
Rot. Bonds9

About N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine

N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine (PubChem CID 62516586) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine.

Molecular Properties

Compound NameN-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
PubChem CID62516586
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC NameN-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
SMILESCNCC(CCCOCC(F)(F)F)Cc1ccc(C)cc1
InChIInChI=1S/C16H24F3NO/c1-13-5-7-14(8-6-13)10-15(11-20-2)4-3-9-21-12-16(17,18)19/h5-8,15,20H,3-4,9-12H2,1-2H3
InChIKeyYDXBFJIANARYRT-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.73
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-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The IUPAC name of N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine (CID 62516586) is N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine.
What is the SMILES notation for N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The canonical SMILES for N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine is CNCC(CCCOCC(F)(F)F)Cc1ccc(C)cc1.
What is the InChIKey of N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The InChIKey is YDXBFJIANARYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-13-5-7-14(8-6-13)10-15(11-20-2)4-3-9-21-12-16(17,18)19/h5-8,15,20H,3-4,9-12H2,1-2H3.
What are the key properties of N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine has a molecular weight of 303.37 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine is sourced from PubChem (CID 62516586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).