N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine

C19H23ClFN — CID 68848902

IUPACN-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine
SMILESCC(C)(C)c1ccc(CNCCc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C19H23ClFN/c1-19(2,3)16-7-4-15(5-8-16)13-22-11-10-14-6-9-17(20)18(21)12-14/h4-9,12,22H,10-11,13H2,1-3H3
InChIKeyWOWACROZXONYKP-UHFFFAOYSA-N
MW319.85 g/mol
LogP5.11
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine

N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine (PubChem CID 68848902) has the molecular formula C19H23ClFN and a molecular weight of 319.85 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine
PubChem CID68848902
Molecular FormulaC19H23ClFN
Molecular Weight319.85 g/mol
Exact Mass319.15
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine
SMILESCC(C)(C)c1ccc(CNCCc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C19H23ClFN/c1-19(2,3)16-7-4-15(5-8-16)13-22-11-10-14-6-9-17(20)18(21)12-14/h4-9,12,22H,10-11,13H2,1-3H3
InChIKeyWOWACROZXONYKP-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.85
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine (CID 68848902) is N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine is CC(C)(C)c1ccc(CNCCc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine?
The InChIKey is WOWACROZXONYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN/c1-19(2,3)16-7-4-15(5-8-16)13-22-11-10-14-6-9-17(20)18(21)12-14/h4-9,12,22H,10-11,13H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine?
N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine has a molecular weight of 319.85 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-(4-chloro-3-fluorophenyl)ethanamine is sourced from PubChem (CID 68848902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).