3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline

C10H12F3NO2S — CID 81207515

IUPAC3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline
SMILESCOc1cc(N)ccc1S(=O)CCC(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-16-8-6-7(14)2-3-9(8)17(15)5-4-10(11,12)13/h2-3,6H,4-5,14H2,1H3
InChIKeyBASWCOYLBBQUBX-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.34
Rot. Bonds4

About 3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline

3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline (PubChem CID 81207515) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline
PubChem CID81207515
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline
SMILESCOc1cc(N)ccc1S(=O)CCC(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-16-8-6-7(14)2-3-9(8)17(15)5-4-10(11,12)13/h2-3,6H,4-5,14H2,1H3
InChIKeyBASWCOYLBBQUBX-UHFFFAOYSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[2-(trifluoromethoxy)ethylsulfinyl]aniline
CID 81206779
3-methoxy-4-propylsulfinylaniline
CID 81194743
4-butylsulfinyl-3-methoxyaniline
CID 81194261
3-methoxy-4-nonylsulfinylaniline
CID 81206546
3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015336
3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline
CID 106735800
3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
CID 81207355
3-methoxy-4-(2-pyridin-2-ylethylsulfinyl)aniline
CID 81206702
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
CID 103020512
3-[(4-amino-2-methoxyphenyl)sulfinylmethyl]phenol
CID 81207693
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
3-methoxy-4-[(6-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 81207770

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline?
The IUPAC name of 3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline (CID 81207515) is 3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline.
What is the SMILES notation for 3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline?
The canonical SMILES for 3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline is COc1cc(N)ccc1S(=O)CCC(F)(F)F.
What is the InChIKey of 3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline?
The InChIKey is BASWCOYLBBQUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-16-8-6-7(14)2-3-9(8)17(15)5-4-10(11,12)13/h2-3,6H,4-5,14H2,1H3.
What are the key properties of 3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline?
3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline has a molecular weight of 267.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline is sourced from PubChem (CID 81207515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).