3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline

C14H12ClF2NOS — CID 116790938

IUPAC3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline
SMILESNc1cccc(Cl)c1S(=O)CC(F)(F)c1ccccc1
InChIInChI=1S/C14H12ClF2NOS/c15-11-7-4-8-12(18)13(11)20(19)9-14(16,17)10-5-2-1-3-6-10/h1-8H,9,18H2
InChIKeyKGKOVUBBTLZXIZ-UHFFFAOYSA-N
MW315.77 g/mol
LogP3.82
Rot. Bonds4

About 3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline

3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline (PubChem CID 116790938) has the molecular formula C14H12ClF2NOS and a molecular weight of 315.77 g/mol. Its IUPAC name is 3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline.

Molecular Properties

Compound Name3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline
PubChem CID116790938
Molecular FormulaC14H12ClF2NOS
Molecular Weight315.77 g/mol
Exact Mass315.03
IUPAC Name3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline
SMILESNc1cccc(Cl)c1S(=O)CC(F)(F)c1ccccc1
InChIInChI=1S/C14H12ClF2NOS/c15-11-7-4-8-12(18)13(11)20(19)9-14(16,17)10-5-2-1-3-6-10/h1-8H,9,18H2
InChIKeyKGKOVUBBTLZXIZ-UHFFFAOYSA-N
XLogP3.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 53.82
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

3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
3-chloro-2-propylsulfinylaniline
CID 81185466
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
3-chloro-2-(4-phenylbutylsulfinyl)aniline
CID 114335078
3-chloro-2-(2-methylpropylsulfinyl)aniline
CID 81184949
3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline
CID 107716169
4-(2,2-difluoro-2-phenylethyl)sulfinylpyridin-3-amine
CID 116790308
3-chloro-2-(cyclopropylmethylsulfinyl)aniline
CID 81184967
1-(2,2-difluoro-2-phenylethyl)sulfinyl-2-fluorobenzene
CID 116790723
4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline
CID 116790932
3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline
CID 116790944
2-(2,2-difluoro-2-phenylethyl)sulfinylethanamine
CID 116790921

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline?
The IUPAC name of 3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline (CID 116790938) is 3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline.
What is the SMILES notation for 3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline?
The canonical SMILES for 3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline is Nc1cccc(Cl)c1S(=O)CC(F)(F)c1ccccc1.
What is the InChIKey of 3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline?
The InChIKey is KGKOVUBBTLZXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NOS/c15-11-7-4-8-12(18)13(11)20(19)9-14(16,17)10-5-2-1-3-6-10/h1-8H,9,18H2.
What are the key properties of 3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline?
3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline has a molecular weight of 315.77 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline is sourced from PubChem (CID 116790938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).