3-bromo-4-(2,2-difluoroethylsulfinyl)aniline

C8H8BrF2NOS — CID 82834557

IUPAC3-bromo-4-(2,2-difluoroethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC(F)F)c(Br)c1
InChIInChI=1S/C8H8BrF2NOS/c9-6-3-5(12)1-2-7(6)14(13)4-8(10)11/h1-3,8H,4,12H2
InChIKeyMMKYIWQJMUBSOT-UHFFFAOYSA-N
MW284.12 g/mol
LogP2.40
Rot. Bonds3

About 3-bromo-4-(2,2-difluoroethylsulfinyl)aniline

3-bromo-4-(2,2-difluoroethylsulfinyl)aniline (PubChem CID 82834557) has the molecular formula C8H8BrF2NOS and a molecular weight of 284.12 g/mol. Its IUPAC name is 3-bromo-4-(2,2-difluoroethylsulfinyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(2,2-difluoroethylsulfinyl)aniline
PubChem CID82834557
Molecular FormulaC8H8BrF2NOS
Molecular Weight284.12 g/mol
Exact Mass282.95
IUPAC Name3-bromo-4-(2,2-difluoroethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC(F)F)c(Br)c1
InChIInChI=1S/C8H8BrF2NOS/c9-6-3-5(12)1-2-7(6)14(13)4-8(10)11/h1-3,8H,4,12H2
InChIKeyMMKYIWQJMUBSOT-UHFFFAOYSA-N
XLogP2.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 52.40
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

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CID 53424367
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CID 4880275
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CID 21332225
CID 21332225
CID 21332263
CID 21332263
CID 23123788
CID 23123788
CID 66973740
CID 66973740
CID 82840594
CID 82840594
CID 82841208
CID 82841208
CID 87143122
CID 87143122
CID 158289296
CID 158289296
CID 161877904
CID 161877904

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,2-difluoroethylsulfinyl)aniline?
The IUPAC name of 3-bromo-4-(2,2-difluoroethylsulfinyl)aniline (CID 82834557) is 3-bromo-4-(2,2-difluoroethylsulfinyl)aniline.
What is the SMILES notation for 3-bromo-4-(2,2-difluoroethylsulfinyl)aniline?
The canonical SMILES for 3-bromo-4-(2,2-difluoroethylsulfinyl)aniline is Nc1ccc(S(=O)CC(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2,2-difluoroethylsulfinyl)aniline?
The InChIKey is MMKYIWQJMUBSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2NOS/c9-6-3-5(12)1-2-7(6)14(13)4-8(10)11/h1-3,8H,4,12H2.
What are the key properties of 3-bromo-4-(2,2-difluoroethylsulfinyl)aniline?
3-bromo-4-(2,2-difluoroethylsulfinyl)aniline has a molecular weight of 284.12 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2-difluoroethylsulfinyl)aniline is sourced from PubChem (CID 82834557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).