5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline

C14H12BrF2NS — CID 102852589

IUPAC5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2cc(Br)c(F)cc2F)cc1
InChIInChI=1S/C14H12BrF2NS/c1-19-10-4-2-9(3-5-10)8-18-14-6-11(15)12(16)7-13(14)17/h2-7,18H,8H2,1H3
InChIKeyPSAFWRFCRXQUER-UHFFFAOYSA-N
MW344.22 g/mol
LogP5.06
Rot. Bonds4

About 5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline

5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 102852589) has the molecular formula C14H12BrF2NS and a molecular weight of 344.22 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID102852589
Molecular FormulaC14H12BrF2NS
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2cc(Br)c(F)cc2F)cc1
InChIInChI=1S/C14H12BrF2NS/c1-19-10-4-2-9(3-5-10)8-18-14-6-11(15)12(16)7-13(14)17/h2-7,18H,8H2,1H3
InChIKeyPSAFWRFCRXQUER-UHFFFAOYSA-N
XLogP5.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.22
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 102852589) is 5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline is CSc1ccc(CNc2cc(Br)c(F)cc2F)cc1.
What is the InChIKey of 5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is PSAFWRFCRXQUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NS/c1-19-10-4-2-9(3-5-10)8-18-14-6-11(15)12(16)7-13(14)17/h2-7,18H,8H2,1H3.
What are the key properties of 5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 344.22 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 102852589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).