N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline

C14H13BrFNS — CID 28568289

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NCc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H13BrFNS/c1-18-13-4-2-3-12(8-13)17-9-10-5-6-11(16)7-14(10)15/h2-8,17H,9H2,1H3
InChIKeySSKRNMHOFOYYIZ-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.92
Rot. Bonds4

About N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline

N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline (PubChem CID 28568289) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline
PubChem CID28568289
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NCc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H13BrFNS/c1-18-13-4-2-3-12(8-13)17-9-10-5-6-11(16)7-14(10)15/h2-8,17H,9H2,1H3
InChIKeySSKRNMHOFOYYIZ-UHFFFAOYSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline (CID 28568289) is N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline is CSc1cccc(NCc2ccc(F)cc2Br)c1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline?
The InChIKey is SSKRNMHOFOYYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-18-13-4-2-3-12(8-13)17-9-10-5-6-11(16)7-14(10)15/h2-8,17H,9H2,1H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline?
N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline has a molecular weight of 326.23 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-3-methylsulfanylaniline is sourced from PubChem (CID 28568289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).