2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline

C14H12BrF2NOS — CID 106273391

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline
SMILESCc1ccc(S(=O)Cc2c(F)ccc(Br)c2F)c(N)c1
InChIInChI=1S/C14H12BrF2NOS/c1-8-2-5-13(12(18)6-8)20(19)7-9-11(16)4-3-10(15)14(9)17/h2-6H,7,18H2,1H3
InChIKeyWQDCLHPXOWETLQ-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.93
Rot. Bonds3

About 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline

2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline (PubChem CID 106273391) has the molecular formula C14H12BrF2NOS and a molecular weight of 360.22 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline
PubChem CID106273391
Molecular FormulaC14H12BrF2NOS
Molecular Weight360.22 g/mol
Exact Mass358.98
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline
SMILESCc1ccc(S(=O)Cc2c(F)ccc(Br)c2F)c(N)c1
InChIInChI=1S/C14H12BrF2NOS/c1-8-2-5-13(12(18)6-8)20(19)7-9-11(16)4-3-10(15)14(9)17/h2-6H,7,18H2,1H3
InChIKeyWQDCLHPXOWETLQ-UHFFFAOYSA-N
XLogP3.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.93
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)methylsulfinyl]-2-methylaniline
CID 106273419
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline
CID 106273387
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
CID 55201727
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine
CID 106273380
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
2-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylaniline
CID 106263661
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
2-[2-(4-bromophenoxy)ethylsulfinyl]-5-methylaniline
CID 81181151
3-[(2-amino-4-methylphenyl)sulfinylmethyl]phenol
CID 81180617

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline (CID 106273391) is 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline is Cc1ccc(S(=O)Cc2c(F)ccc(Br)c2F)c(N)c1.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline?
The InChIKey is WQDCLHPXOWETLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NOS/c1-8-2-5-13(12(18)6-8)20(19)7-9-11(16)4-3-10(15)14(9)17/h2-6H,7,18H2,1H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline?
2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline has a molecular weight of 360.22 g/mol, XLogP of 3.93, 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)methylsulfinyl]-5-methylaniline is sourced from PubChem (CID 106273391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).