4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline

C13H10BrClFNS — CID 79706788

IUPAC4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
SMILESNc1ccc(SCc2cc(F)cc(Br)c2)cc1Cl
InChIInChI=1S/C13H10BrClFNS/c14-9-3-8(4-10(16)5-9)7-18-11-1-2-13(17)12(15)6-11/h1-6H,7,17H2
InChIKeyDTURCTJVHGKPPX-UHFFFAOYSA-N
MW346.65 g/mol
LogP5.12
Rot. Bonds3

About 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline

4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline (PubChem CID 79706788) has the molecular formula C13H10BrClFNS and a molecular weight of 346.65 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
PubChem CID79706788
Molecular FormulaC13H10BrClFNS
Molecular Weight346.65 g/mol
Exact Mass344.94
IUPAC Name4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
SMILESNc1ccc(SCc2cc(F)cc(Br)c2)cc1Cl
InChIInChI=1S/C13H10BrClFNS/c14-9-3-8(4-10(16)5-9)7-18-11-1-2-13(17)12(15)6-11/h1-6H,7,17H2
InChIKeyDTURCTJVHGKPPX-UHFFFAOYSA-N
XLogP5.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.65
LogP ≤ 55.12
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

2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346157
3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline
CID 112647321
2-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79149364
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
4-[(3-bromo-5-fluorophenyl)methylsulfinyl]-2-chloroaniline
CID 81202024
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 79679829
2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79150413
4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline
CID 79150234
4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 79149177
1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 79697398
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 104798047
2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 79150325

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline (CID 79706788) is 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline is Nc1ccc(SCc2cc(F)cc(Br)c2)cc1Cl.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline?
The InChIKey is DTURCTJVHGKPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNS/c14-9-3-8(4-10(16)5-9)7-18-11-1-2-13(17)12(15)6-11/h1-6H,7,17H2.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline?
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline has a molecular weight of 346.65 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline is sourced from PubChem (CID 79706788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).