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

C15H22F3NO — CID 62530389

IUPAC2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
SMILESCc1ccccc1CC(CN)CCCOCC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-12-5-2-3-7-14(12)9-13(10-19)6-4-8-20-11-15(16,17)18/h2-3,5,7,13H,4,6,8-11,19H2,1H3
InChIKeyGOOBQSIKUTZLSA-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.47
Rot. Bonds8

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

2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine (PubChem CID 62530389) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
PubChem CID62530389
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
SMILESCc1ccccc1CC(CN)CCCOCC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-12-5-2-3-7-14(12)9-13(10-19)6-4-8-20-11-15(16,17)18/h2-3,5,7,13H,4,6,8-11,19H2,1H3
InChIKeyGOOBQSIKUTZLSA-UHFFFAOYSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.47
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 2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The IUPAC name of 2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine (CID 62530389) is 2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine is Cc1ccccc1CC(CN)CCCOCC(F)(F)F.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The InChIKey is GOOBQSIKUTZLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-12-5-2-3-7-14(12)9-13(10-19)6-4-8-20-11-15(16,17)18/h2-3,5,7,13H,4,6,8-11,19H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine is sourced from PubChem (CID 62530389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).