2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline

C14H11BrF3NOS — CID 81175445

IUPAC2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)Cc1ccccc1Br
InChIInChI=1S/C14H11BrF3NOS/c15-11-4-2-1-3-9(11)8-21(20)13-6-5-10(7-12(13)19)14(16,17)18/h1-7H,8,19H2
InChIKeyGQRNOCASTSEGLD-UHFFFAOYSA-N
MW378.21 g/mol
LogP4.36
Rot. Bonds3

About 2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline

2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline (PubChem CID 81175445) has the molecular formula C14H11BrF3NOS and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
PubChem CID81175445
Molecular FormulaC14H11BrF3NOS
Molecular Weight378.21 g/mol
Exact Mass376.97
IUPAC Name2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)Cc1ccccc1Br
InChIInChI=1S/C14H11BrF3NOS/c15-11-4-2-1-3-9(11)8-21(20)13-6-5-10(7-12(13)19)14(16,17)18/h1-7H,8,19H2
InChIKeyGQRNOCASTSEGLD-UHFFFAOYSA-N
XLogP4.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.36
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

5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81176043
2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81176557
2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174824
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744
2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174820
5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81186079
2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline
CID 112645623
2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81174929
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline
CID 61366901
2-hexylsulfinyl-5-(trifluoromethyl)aniline
CID 81175172
2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81175916
6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol
CID 107707391

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline (CID 81175445) is 2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
The InChIKey is GQRNOCASTSEGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NOS/c15-11-4-2-1-3-9(11)8-21(20)13-6-5-10(7-12(13)19)14(16,17)18/h1-7H,8,19H2.
What are the key properties of 2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline has a molecular weight of 378.21 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81175445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).