4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline

C14H12F3NOS — CID 116790932

IUPAC4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline
SMILESNc1ccc(S(=O)CC(F)(F)c2ccccc2)c(F)c1
InChIInChI=1S/C14H12F3NOS/c15-12-8-11(18)6-7-13(12)20(19)9-14(16,17)10-4-2-1-3-5-10/h1-8H,9,18H2
InChIKeyLXRXLUMMGVNDDC-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.31
Rot. Bonds4

About 4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline

4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline (PubChem CID 116790932) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline.

Molecular Properties

Compound Name4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline
PubChem CID116790932
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline
SMILESNc1ccc(S(=O)CC(F)(F)c2ccccc2)c(F)c1
InChIInChI=1S/C14H12F3NOS/c15-12-8-11(18)6-7-13(12)20(19)9-14(16,17)10-4-2-1-3-5-10/h1-8H,9,18H2
InChIKeyLXRXLUMMGVNDDC-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 4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline?
The IUPAC name of 4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline (CID 116790932) is 4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline.
What is the SMILES notation for 4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline?
The canonical SMILES for 4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline is Nc1ccc(S(=O)CC(F)(F)c2ccccc2)c(F)c1.
What is the InChIKey of 4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline?
The InChIKey is LXRXLUMMGVNDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c15-12-8-11(18)6-7-13(12)20(19)9-14(16,17)10-4-2-1-3-5-10/h1-8H,9,18H2.
What are the key properties of 4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline?
4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-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 4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline is sourced from PubChem (CID 116790932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).