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

C24H25BrF3N — CID 137433360

IUPACN-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
SMILESCc1cc(C)c(CN(CC2=CC=C(C(F)(F)F)C2)Cc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C24H25BrF3N/c1-16-10-17(2)23(18(3)11-16)15-29(13-19-5-8-22(25)9-6-19)14-20-4-7-21(12-20)24(26,27)28/h4-11H,12-15H2,1-3H3
InChIKeyVJLNXBHIBLZERM-UHFFFAOYSA-N
MW464.37 g/mol
LogP7.20
Rot. Bonds6

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

N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine (PubChem CID 137433360) has the molecular formula C24H25BrF3N and a molecular weight of 464.37 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
PubChem CID137433360
Molecular FormulaC24H25BrF3N
Molecular Weight464.37 g/mol
Exact Mass463.11
IUPAC NameN-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
SMILESCc1cc(C)c(CN(CC2=CC=C(C(F)(F)F)C2)Cc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C24H25BrF3N/c1-16-10-17(2)23(18(3)11-16)15-29(13-19-5-8-22(25)9-6-19)14-20-4-7-21(12-20)24(26,27)28/h4-11H,12-15H2,1-3H3
InChIKeyVJLNXBHIBLZERM-UHFFFAOYSA-N
XLogP7.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine (CID 137433360) is N-[(4-bromophenyl)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-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?
The canonical SMILES for N-[(4-bromophenyl)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)cc2)c(C)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?
The InChIKey is VJLNXBHIBLZERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF3N/c1-16-10-17(2)23(18(3)11-16)15-29(13-19-5-8-22(25)9-6-19)14-20-4-7-21(12-20)24(26,27)28/h4-11H,12-15H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine?
N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine has a molecular weight of 464.37 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine is sourced from PubChem (CID 137433360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).