4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline

C14H13F2NS — CID 66996832

IUPAC4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline
SMILESCCSc1cccc(-c2cc(F)c(N)c(F)c2)c1
InChIInChI=1S/C14H13F2NS/c1-2-18-11-5-3-4-9(6-11)10-7-12(15)14(17)13(16)8-10/h3-8H,2,17H2,1H3
InChIKeyUGKSPXRJOXWPBW-UHFFFAOYSA-N
MW265.33 g/mol
LogP4.33
Rot. Bonds3

About 4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline

4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline (PubChem CID 66996832) has the molecular formula C14H13F2NS and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline.

Molecular Properties

Compound Name4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline
PubChem CID66996832
Molecular FormulaC14H13F2NS
Molecular Weight265.33 g/mol
Exact Mass265.07
IUPAC Name4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline
SMILESCCSc1cccc(-c2cc(F)c(N)c(F)c2)c1
InChIInChI=1S/C14H13F2NS/c1-2-18-11-5-3-4-9(6-11)10-7-12(15)14(17)13(16)8-10/h3-8H,2,17H2,1H3
InChIKeyUGKSPXRJOXWPBW-UHFFFAOYSA-N
XLogP4.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 54.33
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

p-Toluidine, alpha-(phenylthio)-
CID 96784
Benzenamine, 4-(((4-methylphenyl)thio)methyl)-
CID 96779
3,3'-Di(isopropylthio)-4,4'-diaminodiphenylmethane
CID 152851
4,4'-Methylenebis[2-(ethylsulfanyl)aniline]
CID 135482
2-[(4-Fluorophenyl)methylsulfanyl]aniline
CID 4369752
4-{[(4-Fluorophenyl)sulfanyl]methyl}aniline
CID 4293259
4-[1-(Phenylsulfanyl)ethyl]aniline hydrochloride
CID 71755642
4-Methyl-2-phenylsulfanylaniline
CID 80067775
3,3'-Bis(methylthio)benzidine
CID 21327477
2-Fluoro-4-(phenylsulfanylmethyl)aniline
CID 293438
4-{[3-(Trifluoromethyl)phenyl]sulfanyl}aniline
CID 2777701
4-[(4-Fluorobenzyl)sulfanyl]aniline
CID 2782895

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline?
The IUPAC name of 4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline (CID 66996832) is 4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline.
What is the SMILES notation for 4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline?
The canonical SMILES for 4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline is CCSc1cccc(-c2cc(F)c(N)c(F)c2)c1.
What is the InChIKey of 4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline?
The InChIKey is UGKSPXRJOXWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NS/c1-2-18-11-5-3-4-9(6-11)10-7-12(15)14(17)13(16)8-10/h3-8H,2,17H2,1H3.
What are the key properties of 4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline?
4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline has a molecular weight of 265.33 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfanylphenyl)-2,6-difluoroaniline is sourced from PubChem (CID 66996832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).