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

C13H10BrF2NOS — CID 106273387

IUPAC3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline
SMILESNc1cccc(S(=O)Cc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C13H10BrF2NOS/c14-11-4-5-12(15)10(13(11)16)7-19(18)9-3-1-2-8(17)6-9/h1-6H,7,17H2
InChIKeyDTRJWYCROOAJGJ-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.62
Rot. Bonds3

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

3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline (PubChem CID 106273387) has the molecular formula C13H10BrF2NOS and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline
PubChem CID106273387
Molecular FormulaC13H10BrF2NOS
Molecular Weight346.20 g/mol
Exact Mass344.96
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline
SMILESNc1cccc(S(=O)Cc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C13H10BrF2NOS/c14-11-4-5-12(15)10(13(11)16)7-19(18)9-3-1-2-8(17)6-9/h1-6H,7,17H2
InChIKeyDTRJWYCROOAJGJ-UHFFFAOYSA-N
XLogP3.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.62
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-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935213
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 106273419
2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-5-methylaniline
CID 106273391
3-[(4-bromophenyl)methylsulfinyl]aniline
CID 81180098
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine
CID 106273380
4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 64768903
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
4-[(3-aminophenyl)sulfinylmethyl]phenol
CID 81181347
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
CID 115478029

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline (CID 106273387) is 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline is Nc1cccc(S(=O)Cc2c(F)ccc(Br)c2F)c1.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline?
The InChIKey is DTRJWYCROOAJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NOS/c14-11-4-5-12(15)10(13(11)16)7-19(18)9-3-1-2-8(17)6-9/h1-6H,7,17H2.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline?
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline has a molecular weight of 346.20 g/mol, XLogP of 3.62, 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]aniline is sourced from PubChem (CID 106273387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).