N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine

C24H24BrF4N — CID 137433665

About N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine

N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine (PubChem CID 137433665) has the molecular formula C24H24BrF4N and a molecular weight of 482.36 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine.

Molecular Properties

• Compound Name: N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
• PubChem CID: 137433665
• Molecular Formula: C24H24BrF4N
• Molecular Weight: 482.36 g/mol
• Exact Mass: 481.10
• IUPAC Name: N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
• SMILES: Cc1cc(C)c(CN(CC2=CC=C(C(F)(F)F)C2)Cc2ccc(Br)cc2F)c(C)c1
• InChI: InChI=1S/C24H24BrF4N/c1-15-8-16(2)22(17(3)9-15)14-30(13-19-5-7-21(25)11-23(19)26)12-18-4-6-20(10-18)24(27,28)29/h4-9,11H,10,12-14H2,1-3H3
• InChIKey: CRPBYHVFWGCGDC-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.36
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?

The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine (CID 137433665) is N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine.

What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?

The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine is Cc1cc(C)c(CN(CC2=CC=C(C(F)(F)F)C2)Cc2ccc(Br)cc2F)c(C)c1.

What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?

The InChIKey is CRPBYHVFWGCGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF4N/c1-15-8-16(2)22(17(3)9-15)14-30(13-19-5-7-21(25)11-23(19)26)12-18-4-6-20(10-18)24(27,28)29/h4-9,11H,10,12-14H2,1-3H3.

What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?

N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine has a molecular weight of 482.36 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine is sourced from PubChem (CID 137433665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).