N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline

C14H11BrF3NO2S — CID 78901267

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCc1cc(F)ccc1Br)C(F)F
InChIInChI=1S/C14H11BrF3NO2S/c15-11-6-5-10(16)7-9(11)8-19-12-3-1-2-4-13(12)22(20,21)14(17)18/h1-7,14,19H,8H2
InChIKeyJVMAXDIOTMITOY-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.20
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline

N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline (PubChem CID 78901267) has the molecular formula C14H11BrF3NO2S and a molecular weight of 394.21 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
PubChem CID78901267
Molecular FormulaC14H11BrF3NO2S
Molecular Weight394.21 g/mol
Exact Mass392.96
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCc1cc(F)ccc1Br)C(F)F
InChIInChI=1S/C14H11BrF3NO2S/c15-11-6-5-10(16)7-9(11)8-19-12-3-1-2-4-13(12)22(20,21)14(17)18/h1-7,14,19H,8H2
InChIKeyJVMAXDIOTMITOY-UHFFFAOYSA-N
XLogP4.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline (CID 78901267) is N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccccc1NCc1cc(F)ccc1Br)C(F)F.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline?
The InChIKey is JVMAXDIOTMITOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2S/c15-11-6-5-10(16)7-9(11)8-19-12-3-1-2-4-13(12)22(20,21)14(17)18/h1-7,14,19H,8H2.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline?
N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline has a molecular weight of 394.21 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 78901267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).