3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline

C13H11BrFNS — CID 112647321

IUPAC3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline
SMILESNc1cc(F)cc(CSc2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrFNS/c14-10-1-3-13(4-2-10)17-8-9-5-11(15)7-12(16)6-9/h1-7H,8,16H2
InChIKeyVVTWSBRFUHXSRM-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.46
Rot. Bonds3

About 3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline

3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline (PubChem CID 112647321) has the molecular formula C13H11BrFNS and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline
PubChem CID112647321
Molecular FormulaC13H11BrFNS
Molecular Weight312.21 g/mol
Exact Mass310.98
IUPAC Name3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline
SMILESNc1cc(F)cc(CSc2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrFNS/c14-10-1-3-13(4-2-10)17-8-9-5-11(15)7-12(16)6-9/h1-7H,8,16H2
InChIKeyVVTWSBRFUHXSRM-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
CID 79706788
3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline
CID 113274192
1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 105409391
1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 79697398
3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
CID 103351167
3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 112647362
3-fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921777
3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646487
1-bromo-4-[(4-iodophenyl)methylsulfanyl]benzene
CID 65490747
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 79679829
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
3-bromo-5-fluoroaniline
CID 15020155

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline (CID 112647321) is 3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline is Nc1cc(F)cc(CSc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline?
The InChIKey is VVTWSBRFUHXSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNS/c14-10-1-3-13(4-2-10)17-8-9-5-11(15)7-12(16)6-9/h1-7H,8,16H2.
What are the key properties of 3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline?
3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline has a molecular weight of 312.21 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline is sourced from PubChem (CID 112647321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).