9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide

C25H23BrFNO2 — CID 22636208

IUPAC9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1(CCCCBr)c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H23BrFNO2/c26-16-6-5-15-25(24(29)28-17-18-11-13-19(27)14-12-18)20-7-1-3-9-22(20)30-23-10-4-2-8-21(23)25/h1-4,7-14H,5-6,15-17H2,(H,28,29)
InChIKeySVNYRXADOJBUEP-UHFFFAOYSA-N
MW468.37 g/mol
LogP6.10
Rot. Bonds7

About 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide

9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide (PubChem CID 22636208) has the molecular formula C25H23BrFNO2 and a molecular weight of 468.37 g/mol. Its IUPAC name is 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide.

Molecular Properties

Compound Name9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide
PubChem CID22636208
Molecular FormulaC25H23BrFNO2
Molecular Weight468.37 g/mol
Exact Mass467.09
IUPAC Name9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1(CCCCBr)c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H23BrFNO2/c26-16-6-5-15-25(24(29)28-17-18-11-13-19(27)14-12-18)20-7-1-3-9-22(20)30-23-10-4-2-8-21(23)25/h1-4,7-14H,5-6,15-17H2,(H,28,29)
InChIKeySVNYRXADOJBUEP-UHFFFAOYSA-N
XLogP6.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-benzyl-9-(3-phenylpropyl)fluorene-9-carboxamide
CID 18409342
3-bromo-N-[(4-fluorophenyl)methyl]propanamide
CID 82109688
N-[(4-fluorophenyl)methyl]-9-[4-[4-(6-methoxy-2-pyridinyl)piperazin-1-yl]butyl]fluorene-9-carboxamide
CID 22640125
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 3457298
N-[(4-fluorophenyl)methyl]-9-[4-(4-quinoxalin-2-ylpiperazin-1-yl)butyl]fluorene-9-carboxamide
CID 22636310
3-fluoro-3-[(4-fluorophenyl)methyl]-1-benzofuran-2-one
CID 71739148
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
5-[(dibenzylamino)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 52713887
1-benzyl-3-[(4-fluorophenyl)methyl]-1-phenylurea
CID 108867698
1-acetyl-N-benzyl-4-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]piperidine-4-carboxamide
CID 22580555
2-amino-N-[(4-fluorophenyl)methylcarbamoyl]benzamide
CID 108867707

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide?
The IUPAC name of 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide (CID 22636208) is 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide.
What is the SMILES notation for 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide?
The canonical SMILES for 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide is O=C(NCc1ccc(F)cc1)C1(CCCCBr)c2ccccc2Oc2ccccc21.
What is the InChIKey of 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide?
The InChIKey is SVNYRXADOJBUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFNO2/c26-16-6-5-15-25(24(29)28-17-18-11-13-19(27)14-12-18)20-7-1-3-9-22(20)30-23-10-4-2-8-21(23)25/h1-4,7-14H,5-6,15-17H2,(H,28,29).
What are the key properties of 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide?
9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide has a molecular weight of 468.37 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromobutyl)-N-[(4-fluorophenyl)methyl]xanthene-9-carboxamide is sourced from PubChem (CID 22636208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).