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

C14H13BrFNS — CID 103610599

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNS/c1-18-14-5-3-2-4-13(14)17-9-10-6-7-11(16)8-12(10)15/h2-8,17H,9H2,1H3
InChIKeyHUJCOXGEIOPKAY-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.92
Rot. Bonds4

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

N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline (PubChem CID 103610599) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline
PubChem CID103610599
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNS/c1-18-14-5-3-2-4-13(14)17-9-10-6-7-11(16)8-12(10)15/h2-8,17H,9H2,1H3
InChIKeyHUJCOXGEIOPKAY-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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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-2-methylaniline
CID 28585998
N-[(2-bromo-4-fluorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 29040115
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline
CID 114251751
N-[(2,4-dichlorophenyl)methyl]-2-methylsulfanylaniline
CID 43229972
2-bromo-4-fluoro-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 47309798
N-[(2-methylphenyl)methyl]-2-methylsulfanylaniline
CID 43229992
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfanylaniline
CID 43683398
2-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-4-iodoaniline
CID 114259117
N-[(2-bromo-4-fluorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 63491887
N-[(4-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 62125415
1-(2-bromo-4-fluorophenyl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28582593
N-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 28511745

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline (CID 103610599) is N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline is CSc1ccccc1NCc1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline?
The InChIKey is HUJCOXGEIOPKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c1-18-14-5-3-2-4-13(14)17-9-10-6-7-11(16)8-12(10)15/h2-8,17H,9H2,1H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-2-methylsulfanylaniline?
N-[(2-bromo-4-fluorophenyl)methyl]-2-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]-2-methylsulfanylaniline is sourced from PubChem (CID 103610599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).