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

C14H13BrFNS — CID 43555254

IUPAC5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2cc(Br)ccc2F)cc1
InChIInChI=1S/C14H13BrFNS/c1-18-12-5-2-10(3-6-12)9-17-14-8-11(15)4-7-13(14)16/h2-8,17H,9H2,1H3
InChIKeyHXSJBDAKOHBKRK-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.92
Rot. Bonds4

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

5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 43555254) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID43555254
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2cc(Br)ccc2F)cc1
InChIInChI=1S/C14H13BrFNS/c1-18-12-5-2-10(3-6-12)9-17-14-8-11(15)4-7-13(14)16/h2-8,17H,9H2,1H3
InChIKeyHXSJBDAKOHBKRK-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 5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 43555254) is 5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline is CSc1ccc(CNc2cc(Br)ccc2F)cc1.
What is the InChIKey of 5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is HXSJBDAKOHBKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-18-12-5-2-10(3-6-12)9-17-14-8-11(15)4-7-13(14)16/h2-8,17H,9H2,1H3.
What are the key properties of 5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline?
5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline 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 5-bromo-2-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 43555254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).