3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline

C14H11F4NOS — CID 115981205

IUPAC3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
SMILESNc1cc(F)cc(CS(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H11F4NOS/c15-11-4-9(5-12(19)7-11)8-21(20)13-3-1-2-10(6-13)14(16,17)18/h1-7H,8,19H2
InChIKeyKZVNDBSCZLUHKJ-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.73
Rot. Bonds3

About 3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline

3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline (PubChem CID 115981205) has the molecular formula C14H11F4NOS and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
PubChem CID115981205
Molecular FormulaC14H11F4NOS
Molecular Weight317.31 g/mol
Exact Mass317.05
IUPAC Name3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
SMILESNc1cc(F)cc(CS(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H11F4NOS/c15-11-4-9(5-12(19)7-11)8-21(20)13-3-1-2-10(6-13)14(16,17)18/h1-7H,8,19H2
InChIKeyKZVNDBSCZLUHKJ-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

[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]phenyl]methanamine
CID 115478175
3-bromo-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
CID 115478029
2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174824
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
1-(4-fluorophenyl)sulfinyl-3-(trifluoromethyl)benzene
CID 14816295
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline
CID 61366901
3,3,3-trifluoro-2-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]propan-1-amine
CID 103372598
3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline
CID 116790944
1-[3-[3-(trifluoromethyl)phenyl]sulfinylpropyl]pyrrolidine
CID 21391063
CID 53444038
CID 53444038
2-[1-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]cyclopropyl]ethanamine
CID 115478188
1-cyclopropyl-N-methyl-2-[3-(trifluoromethyl)phenyl]sulfinylethanamine
CID 115478107

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline?
The IUPAC name of 3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline (CID 115981205) is 3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline.
What is the SMILES notation for 3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline?
The canonical SMILES for 3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline is Nc1cc(F)cc(CS(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline?
The InChIKey is KZVNDBSCZLUHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NOS/c15-11-4-9(5-12(19)7-11)8-21(20)13-3-1-2-10(6-13)14(16,17)18/h1-7H,8,19H2.
What are the key properties of 3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline?
3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]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 3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline is sourced from PubChem (CID 115981205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).