2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene

C13H9BrClF — CID 155929235

IUPAC2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene
SMILESF[C@@H](c1ccccc1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H9BrClF/c14-11-8-10(6-7-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,13H/t13-/m0/s1
InChIKeyKPRTXHFKNNMTNA-ZDUSSCGKSA-N
MW299.57 g/mol
LogP5.16
Rot. Bonds2

About 2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene

2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene (PubChem CID 155929235) has the molecular formula C13H9BrClF and a molecular weight of 299.57 g/mol. Its IUPAC name is 2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene.

Molecular Properties

Compound Name2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene
PubChem CID155929235
Molecular FormulaC13H9BrClF
Molecular Weight299.57 g/mol
Exact Mass297.96
IUPAC Name2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene
SMILESF[C@@H](c1ccccc1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H9BrClF/c14-11-8-10(6-7-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,13H/t13-/m0/s1
InChIKeyKPRTXHFKNNMTNA-ZDUSSCGKSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.57
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene?
The IUPAC name of 2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene (CID 155929235) is 2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene.
What is the SMILES notation for 2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene?
The canonical SMILES for 2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene is F[C@@H](c1ccccc1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene?
The InChIKey is KPRTXHFKNNMTNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H9BrClF/c14-11-8-10(6-7-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,13H/t13-/m0/s1.
What are the key properties of 2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene?
2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene has a molecular weight of 299.57 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-chloro-4-[(S)-fluoro(phenyl)methyl]benzene is sourced from PubChem (CID 155929235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).