2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline

C14H11F4NOS — CID 81174824

IUPAC2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)Cc1cccc(F)c1
InChIInChI=1S/C14H11F4NOS/c15-11-3-1-2-9(6-11)8-21(20)13-5-4-10(7-12(13)19)14(16,17)18/h1-7H,8,19H2
InChIKeyGUIAEKXCBPWWTH-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.73
Rot. Bonds3

About 2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline

2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline (PubChem CID 81174824) has the molecular formula C14H11F4NOS and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
PubChem CID81174824
Molecular FormulaC14H11F4NOS
Molecular Weight317.31 g/mol
Exact Mass317.05
IUPAC Name2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)Cc1cccc(F)c1
InChIInChI=1S/C14H11F4NOS/c15-11-3-1-2-9(6-11)8-21(20)13-5-4-10(7-12(13)19)14(16,17)18/h1-7H,8,19H2
InChIKeyGUIAEKXCBPWWTH-UHFFFAOYSA-N
XLogP3.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.73
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

2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline
CID 61366901
5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81176043
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81176557
2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81175445
2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline
CID 112645623
2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81186273
3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
CID 115981205
2-hexylsulfinyl-5-(trifluoromethyl)aniline
CID 81175172
2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81175916
2-[(3-bromophenyl)methylsulfinyl]-4-fluoroaniline
CID 81183845
6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol
CID 107707391

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline (CID 81174824) is 2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
The InChIKey is GUIAEKXCBPWWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NOS/c15-11-3-1-2-9(6-11)8-21(20)13-5-4-10(7-12(13)19)14(16,17)18/h1-7H,8,19H2.
What are the key properties of 2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline?
2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline has a molecular weight of 317.31 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81174824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).