[4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone

C22H24BrF3N2O — CID 102142209

IUPAC[4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCN(Cc1cc(C(=O)c2ccc(C(F)(F)F)cc2)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C22H24BrF3N2O/c1-28(18-5-3-2-4-6-18)13-16-11-15(12-19(23)20(16)27)21(29)14-7-9-17(10-8-14)22(24,25)26/h7-12,18H,2-6,13,27H2,1H3
InChIKeyKSFIGOFGOSQLHN-UHFFFAOYSA-N
MW469.35 g/mol
LogP6.05
Rot. Bonds5

About [4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone

[4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 102142209) has the molecular formula C22H24BrF3N2O and a molecular weight of 469.35 g/mol. Its IUPAC name is [4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID102142209
Molecular FormulaC22H24BrF3N2O
Molecular Weight469.35 g/mol
Exact Mass468.10
IUPAC Name[4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCN(Cc1cc(C(=O)c2ccc(C(F)(F)F)cc2)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C22H24BrF3N2O/c1-28(18-5-3-2-4-6-18)13-16-11-15(12-19(23)20(16)27)21(29)14-7-9-17(10-8-14)22(24,25)26/h7-12,18H,2-6,13,27H2,1H3
InChIKeyKSFIGOFGOSQLHN-UHFFFAOYSA-N
XLogP6.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone (CID 102142209) is [4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone is CN(Cc1cc(C(=O)c2ccc(C(F)(F)F)cc2)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of [4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KSFIGOFGOSQLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF3N2O/c1-28(18-5-3-2-4-6-18)13-16-11-15(12-19(23)20(16)27)21(29)14-7-9-17(10-8-14)22(24,25)26/h7-12,18H,2-6,13,27H2,1H3.
What are the key properties of [4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone?
[4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 469.35 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 102142209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).