3,5-difluoro-4-(4-methylpentylsulfinyl)aniline

C12H17F2NOS — CID 83161624

IUPAC3,5-difluoro-4-(4-methylpentylsulfinyl)aniline
SMILESCC(C)CCCS(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H17F2NOS/c1-8(2)4-3-5-17(16)12-10(13)6-9(15)7-11(12)14/h6-8H,3-5,15H2,1-2H3
InChIKeyJKQVLMUOEHFUHP-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.09
Rot. Bonds5

About 3,5-difluoro-4-(4-methylpentylsulfinyl)aniline

3,5-difluoro-4-(4-methylpentylsulfinyl)aniline (PubChem CID 83161624) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-methylpentylsulfinyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(4-methylpentylsulfinyl)aniline
PubChem CID83161624
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3,5-difluoro-4-(4-methylpentylsulfinyl)aniline
SMILESCC(C)CCCS(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H17F2NOS/c1-8(2)4-3-5-17(16)12-10(13)6-9(15)7-11(12)14/h6-8H,3-5,15H2,1-2H3
InChIKeyJKQVLMUOEHFUHP-UHFFFAOYSA-N
XLogP3.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.09
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-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide
CID 63891036
3-methyl-4-(4-methylpentylsulfinyl)aniline
CID 83162539
4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline
CID 106728965
3,5-difluoro-4-(4-methylpentoxy)aniline
CID 61016685
3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
2-(4-amino-2,6-difluorophenyl)sulfinyl-N-methyl-N-propan-2-ylacetamide
CID 61373501
2-(4-methylpentylsulfinyl)aniline
CID 83161086
3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 65445923
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 64772814
2-(4-amino-2,6-difluorophenyl)sulfinyl-N,N-dimethylacetamide
CID 61369612
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
5-(2,4-difluorophenyl)sulfinylpentan-2-amine
CID 64652840

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-methylpentylsulfinyl)aniline?
The IUPAC name of 3,5-difluoro-4-(4-methylpentylsulfinyl)aniline (CID 83161624) is 3,5-difluoro-4-(4-methylpentylsulfinyl)aniline.
What is the SMILES notation for 3,5-difluoro-4-(4-methylpentylsulfinyl)aniline?
The canonical SMILES for 3,5-difluoro-4-(4-methylpentylsulfinyl)aniline is CC(C)CCCS(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 3,5-difluoro-4-(4-methylpentylsulfinyl)aniline?
The InChIKey is JKQVLMUOEHFUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-8(2)4-3-5-17(16)12-10(13)6-9(15)7-11(12)14/h6-8H,3-5,15H2,1-2H3.
What are the key properties of 3,5-difluoro-4-(4-methylpentylsulfinyl)aniline?
3,5-difluoro-4-(4-methylpentylsulfinyl)aniline has a molecular weight of 261.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-methylpentylsulfinyl)aniline is sourced from PubChem (CID 83161624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).