2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline

C14H12F3NOS — CID 61366901

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline
SMILESNc1ccccc1S(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NOS/c15-14(16,17)11-5-3-4-10(8-11)9-20(19)13-7-2-1-6-12(13)18/h1-8H,9,18H2
InChIKeyKAFCRSLRIIQNBW-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.60
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline

2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline (PubChem CID 61366901) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline
PubChem CID61366901
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline
SMILESNc1ccccc1S(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NOS/c15-14(16,17)11-5-3-4-10(8-11)9-20(19)13-7-2-1-6-12(13)18/h1-8H,9,18H2
InChIKeyKAFCRSLRIIQNBW-UHFFFAOYSA-N
XLogP3.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.60
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-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174824
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine
CID 58684611
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 51113119
2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81175445
2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81176557
[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]phenyl]methanamine
CID 115478175
4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine
CID 81195470
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
CID 115981205
2-amino-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 16769465
3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
CID 115478029

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline (CID 61366901) is 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline is Nc1ccccc1S(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline?
The InChIKey is KAFCRSLRIIQNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c15-14(16,17)11-5-3-4-10(8-11)9-20(19)13-7-2-1-6-12(13)18/h1-8H,9,18H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline?
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline has a molecular weight of 299.32 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline is sourced from PubChem (CID 61366901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).