1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine

C25H25BrF3N — CID 137433407

IUPAC1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
SMILESCc1cc(C)c(CN(Cc2ccc(Br)cc2)Cc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C25H25BrF3N/c1-17-11-18(2)24(19(3)12-17)16-30(14-20-7-9-23(26)10-8-20)15-21-5-4-6-22(13-21)25(27,28)29/h4-13H,14-16H2,1-3H3
InChIKeyPAXPWUZKPBFVFL-UHFFFAOYSA-N
MW476.38 g/mol
LogP7.60
Rot. Bonds6

About 1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine

1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine (PubChem CID 137433407) has the molecular formula C25H25BrF3N and a molecular weight of 476.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
PubChem CID137433407
Molecular FormulaC25H25BrF3N
Molecular Weight476.38 g/mol
Exact Mass475.11
IUPAC Name1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
SMILESCc1cc(C)c(CN(Cc2ccc(Br)cc2)Cc2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C25H25BrF3N/c1-17-11-18(2)24(19(3)12-17)16-30(14-20-7-9-23(26)10-8-20)15-21-5-4-6-22(13-21)25(27,28)29/h4-13H,14-16H2,1-3H3
InChIKeyPAXPWUZKPBFVFL-UHFFFAOYSA-N
XLogP7.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?
The IUPAC name of 1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine (CID 137433407) is 1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?
The canonical SMILES for 1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine is Cc1cc(C)c(CN(Cc2ccc(Br)cc2)Cc2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?
The InChIKey is PAXPWUZKPBFVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF3N/c1-17-11-18(2)24(19(3)12-17)16-30(14-20-7-9-23(26)10-8-20)15-21-5-4-6-22(13-21)25(27,28)29/h4-13H,14-16H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?
1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine has a molecular weight of 476.38 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine is sourced from PubChem (CID 137433407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).