3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline

C14H12F3NOS — CID 116790944

IUPAC3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)CC(F)(F)c2ccccc2)c1
InChIInChI=1S/C14H12F3NOS/c15-11-6-12(18)8-13(7-11)20(19)9-14(16,17)10-4-2-1-3-5-10/h1-8H,9,18H2
InChIKeyHDQFJTQDDPOLJV-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.31
Rot. Bonds4

About 3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline

3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline (PubChem CID 116790944) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline.

Molecular Properties

Compound Name3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline
PubChem CID116790944
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)CC(F)(F)c2ccccc2)c1
InChIInChI=1S/C14H12F3NOS/c15-11-6-12(18)8-13(7-11)20(19)9-14(16,17)10-4-2-1-3-5-10/h1-8H,9,18H2
InChIKeyHDQFJTQDDPOLJV-UHFFFAOYSA-N
XLogP3.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline?
The IUPAC name of 3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline (CID 116790944) is 3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline.
What is the SMILES notation for 3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline?
The canonical SMILES for 3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline is Nc1cc(F)cc(S(=O)CC(F)(F)c2ccccc2)c1.
What is the InChIKey of 3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline?
The InChIKey is HDQFJTQDDPOLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c15-11-6-12(18)8-13(7-11)20(19)9-14(16,17)10-4-2-1-3-5-10/h1-8H,9,18H2.
What are the key properties of 3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline?
3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline has a molecular weight of 299.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline is sourced from PubChem (CID 116790944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).