2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline

C14H12BrF2NS — CID 106264276

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline
SMILESCc1cccc(SCc2c(F)ccc(Br)c2F)c1N
InChIInChI=1S/C14H12BrF2NS/c1-8-3-2-4-12(14(8)18)19-7-9-11(16)6-5-10(15)13(9)17/h2-6H,7,18H2,1H3
InChIKeyKLOWWVQNWRPUCL-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.91
Rot. Bonds3

About 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline

2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline (PubChem CID 106264276) has the molecular formula C14H12BrF2NS and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline
PubChem CID106264276
Molecular FormulaC14H12BrF2NS
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline
SMILESCc1cccc(SCc2c(F)ccc(Br)c2F)c1N
InChIInChI=1S/C14H12BrF2NS/c1-8-3-2-4-12(14(8)18)19-7-9-11(16)6-5-10(15)13(9)17/h2-6H,7,18H2,1H3
InChIKeyKLOWWVQNWRPUCL-UHFFFAOYSA-N
XLogP4.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran
CID 106270313
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine
CID 106264259
2-(3-bromo-2,6-difluorophenyl)-1-(2,3-dimethylphenyl)ethanamine
CID 106273742
1-bromo-2,4-difluoro-3-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 114166557
2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline
CID 55201347
2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79147096
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459216
1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
CID 106270117
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
CID 79146462
2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79147491

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline (CID 106264276) is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline is Cc1cccc(SCc2c(F)ccc(Br)c2F)c1N.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline?
The InChIKey is KLOWWVQNWRPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NS/c1-8-3-2-4-12(14(8)18)19-7-9-11(16)6-5-10(15)13(9)17/h2-6H,7,18H2,1H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline?
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline has a molecular weight of 344.22 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline is sourced from PubChem (CID 106264276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).