2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid

C34H24BrF6N3O2 — CID 161314798

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(-c2ccccc2Br)n1.Nc1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2c1Cc1ccccc1-2
InChIInChI=1S/C22H15F6N.C12H9BrN2O2/c23-21(24,25)15-8-12(9-16(11-15)22(26,27)28)7-14-5-6-18-17-4-2-1-3-13(17)10-19(18)20(14)29;1-7-14-6-9(12(16)17)11(15-7)8-4-2-3-5-10(8)13/h1-6,8-9,11H,7,10,29H2;2-6H,1H3,(H,16,17)
InChIKeyVJIXKUMPNYBFIJ-UHFFFAOYSA-N
MW700.48 g/mol
LogP9.38
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid (PubChem CID 161314798) has the molecular formula C34H24BrF6N3O2 and a molecular weight of 700.48 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid
PubChem CID161314798
Molecular FormulaC34H24BrF6N3O2
Molecular Weight700.48 g/mol
Exact Mass699.10
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)O)c(-c2ccccc2Br)n1.Nc1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2c1Cc1ccccc1-2
InChIInChI=1S/C22H15F6N.C12H9BrN2O2/c23-21(24,25)15-8-12(9-16(11-15)22(26,27)28)7-14-5-6-18-17-4-2-1-3-13(17)10-19(18)20(14)29;1-7-14-6-9(12(16)17)11(15-7)8-4-2-3-5-10(8)13/h1-6,8-9,11H,7,10,29H2;2-6H,1H3,(H,16,17)
InChIKeyVJIXKUMPNYBFIJ-UHFFFAOYSA-N
XLogP9.38
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.48
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid (CID 161314798) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid is Cc1ncc(C(=O)O)c(-c2ccccc2Br)n1.Nc1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid?
The InChIKey is VJIXKUMPNYBFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N.C12H9BrN2O2/c23-21(24,25)15-8-12(9-16(11-15)22(26,27)28)7-14-5-6-18-17-4-2-1-3-13(17)10-19(18)20(14)29;1-7-14-6-9(12(16)17)11(15-7)8-4-2-3-5-10(8)13/h1-6,8-9,11H,7,10,29H2;2-6H,1H3,(H,16,17).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid has a molecular weight of 700.48 g/mol, XLogP of 9.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9H-fluoren-1-amine;4-(2-bromophenyl)-2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 161314798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).