1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine

C16H16F3N — CID 62963750

IUPAC1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
SMILESCc1ccc(C)c(C(C)(N)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C16H16F3N/c1-9-4-5-10(2)12(8-9)16(3,20)11-6-7-13(17)15(19)14(11)18/h4-8H,20H2,1-3H3
InChIKeyZRBPHIHXVYAKAT-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.94
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine

1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine (PubChem CID 62963750) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
PubChem CID62963750
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine
SMILESCc1ccc(C)c(C(C)(N)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C16H16F3N/c1-9-4-5-10(2)12(8-9)16(3,20)11-6-7-13(17)15(19)14(11)18/h4-8H,20H2,1-3H3
InChIKeyZRBPHIHXVYAKAT-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine?
The IUPAC name of 1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine (CID 62963750) is 1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine is Cc1ccc(C)c(C(C)(N)c2ccc(F)c(F)c2F)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine?
The InChIKey is ZRBPHIHXVYAKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N/c1-9-4-5-10(2)12(8-9)16(3,20)11-6-7-13(17)15(19)14(11)18/h4-8H,20H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine?
1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine has a molecular weight of 279.31 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-1-(2,3,4-trifluorophenyl)ethanamine is sourced from PubChem (CID 62963750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).