2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline

C13H10ClF2NOS — CID 61289028

IUPAC2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
SMILESNc1cc(CS(=O)c2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C13H10ClF2NOS/c14-10-3-1-8(5-13(10)17)7-19(18)9-2-4-11(15)12(16)6-9/h1-6H,7,17H2
InChIKeyOHVIMDQCYQRJAC-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.51
Rot. Bonds3

About 2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline

2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline (PubChem CID 61289028) has the molecular formula C13H10ClF2NOS and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
PubChem CID61289028
Molecular FormulaC13H10ClF2NOS
Molecular Weight301.75 g/mol
Exact Mass301.01
IUPAC Name2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline
SMILESNc1cc(CS(=O)c2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C13H10ClF2NOS/c14-10-3-1-8(5-13(10)17)7-19(18)9-2-4-11(15)12(16)6-9/h1-6H,7,17H2
InChIKeyOHVIMDQCYQRJAC-UHFFFAOYSA-N
XLogP3.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.51
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 2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline?
The IUPAC name of 2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline (CID 61289028) is 2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline?
The canonical SMILES for 2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline is Nc1cc(CS(=O)c2ccc(F)c(F)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline?
The InChIKey is OHVIMDQCYQRJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NOS/c14-10-3-1-8(5-13(10)17)7-19(18)9-2-4-11(15)12(16)6-9/h1-6H,7,17H2.
What are the key properties of 2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline?
2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline has a molecular weight of 301.75 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3,4-difluorophenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 61289028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).