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

C14H12BrF2NOS — CID 106273419

IUPAC3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H12BrF2NOS/c1-8-12(18)3-2-4-13(8)20(19)7-9-11(16)6-5-10(15)14(9)17/h2-6H,7,18H2,1H3
InChIKeyYTIZNILVDAXXOZ-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.93
Rot. Bonds3

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

3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline (PubChem CID 106273419) has the molecular formula C14H12BrF2NOS and a molecular weight of 360.22 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline
PubChem CID106273419
Molecular FormulaC14H12BrF2NOS
Molecular Weight360.22 g/mol
Exact Mass358.98
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H12BrF2NOS/c1-8-12(18)3-2-4-13(8)20(19)7-9-11(16)6-5-10(15)14(9)17/h2-6H,7,18H2,1H3
InChIKeyYTIZNILVDAXXOZ-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

2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline
CID 106273391
2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330729
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline
CID 106273387
3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81190635
3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline
CID 106262816
3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 55201728
3-ethylsulfinyl-2-methylaniline
CID 81191050
4-[(3-amino-2-methylphenyl)sulfinylmethyl]phenol
CID 81191302
3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190457
2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine
CID 106273380
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
CID 55201727
3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81191222

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline (CID 106273419) is 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline is Cc1c(N)cccc1S(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline?
The InChIKey is YTIZNILVDAXXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NOS/c1-8-12(18)3-2-4-13(8)20(19)7-9-11(16)6-5-10(15)14(9)17/h2-6H,7,18H2,1H3.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline?
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-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 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 106273419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).