2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine

C14H20F3NO — CID 62529997

IUPAC2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCc1ccccc1CC(CN)CCOCC(F)(F)F
InChIInChI=1S/C14H20F3NO/c1-11-4-2-3-5-13(11)8-12(9-18)6-7-19-10-14(15,16)17/h2-5,12H,6-10,18H2,1H3
InChIKeyDKPORKPSKMCLSM-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.08
Rot. Bonds7

About 2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine

2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 62529997) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID62529997
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCc1ccccc1CC(CN)CCOCC(F)(F)F
InChIInChI=1S/C14H20F3NO/c1-11-4-2-3-5-13(11)8-12(9-18)6-7-19-10-14(15,16)17/h2-5,12H,6-10,18H2,1H3
InChIKeyDKPORKPSKMCLSM-UHFFFAOYSA-N
XLogP3.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.08
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]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 62529997) is 2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine is Cc1ccccc1CC(CN)CCOCC(F)(F)F.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is DKPORKPSKMCLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-11-4-2-3-5-13(11)8-12(9-18)6-7-19-10-14(15,16)17/h2-5,12H,6-10,18H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine?
2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 62529997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).