3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline

C14H11BrF3NOS — CID 115478029

IUPAC3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NOS/c15-12-5-2-6-13(19)11(12)8-21(20)10-4-1-3-9(7-10)14(16,17)18/h1-7H,8,19H2
InChIKeyTWNKHEFQTZXARK-UHFFFAOYSA-N
MW378.21 g/mol
LogP4.36
Rot. Bonds3

About 3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline

3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline (PubChem CID 115478029) has the molecular formula C14H11BrF3NOS and a molecular weight of 378.21 g/mol. Its IUPAC name is 3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
PubChem CID115478029
Molecular FormulaC14H11BrF3NOS
Molecular Weight378.21 g/mol
Exact Mass376.97
IUPAC Name3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H11BrF3NOS/c15-12-5-2-6-13(19)11(12)8-21(20)10-4-1-3-9(7-10)14(16,17)18/h1-7H,8,19H2
InChIKeyTWNKHEFQTZXARK-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

[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]phenyl]methanamine
CID 115478175
3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
CID 115981205
3,3,3-trifluoro-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]propan-1-amine
CID 103372598
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline
CID 61366901
2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81175445
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]aniline
CID 106273387
phenyl-[3-[[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
CID 40845233
phenyl-[3-[[(R)-[3-(trifluoromethyl)phenyl]sulfinyl]methyl]-1-benzofuran-2-yl]methanone
CID 40845232
CID 53444038
CID 53444038
2-[1-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]cyclopropyl]ethanamine
CID 115478188
6-[3-(trifluoromethyl)phenyl]sulfinylhexan-3-amine
CID 106808069
1-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]pyrrolidine
CID 21391063

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline?
The IUPAC name of 3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline (CID 115478029) is 3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline.
What is the SMILES notation for 3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline?
The canonical SMILES for 3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline is Nc1cccc(Br)c1CS(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline?
The InChIKey is TWNKHEFQTZXARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NOS/c15-12-5-2-6-13(19)11(12)8-21(20)10-4-1-3-9(7-10)14(16,17)18/h1-7H,8,19H2.
What are the key properties of 3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline?
3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]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 3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline is sourced from PubChem (CID 115478029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).