N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline

C13H19F2NOS — CID 54956445

IUPACN-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline
SMILESCCCCOCCNc1ccccc1SC(F)F
InChIInChI=1S/C13H19F2NOS/c1-2-3-9-17-10-8-16-11-6-4-5-7-12(11)18-13(14)15/h4-7,13,16H,2-3,8-10H2,1H3
InChIKeyPLOPVWIAUATSJS-UHFFFAOYSA-N
MW275.36 g/mol
LogP4.23
Rot. Bonds9

About N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline

N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline (PubChem CID 54956445) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline
PubChem CID54956445
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC NameN-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline
SMILESCCCCOCCNc1ccccc1SC(F)F
InChIInChI=1S/C13H19F2NOS/c1-2-3-9-17-10-8-16-11-6-4-5-7-12(11)18-13(14)15/h4-7,13,16H,2-3,8-10H2,1H3
InChIKeyPLOPVWIAUATSJS-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethylsulfonyl)-N-(2-methyl-2-morpholin-4-ylpropyl)aniline
CID 53542676
N-[(2S)-1-methoxybutan-2-yl]-3-(pentafluoro-lambda6-sulfanyl)aniline
CID 99821901
N-Methyl-2-((trifluoromethyl)thio)aniline
CID 59454400
2-fluoro-N-methyl-4-(1,1,2-trifluoro-2-trifluoromethoxyethylthio)aniline
CID 86632331
2-[2-Fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol
CID 91096824
2-fluoro-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)aniline
CID 91581358
N-(3-fluoroprop-2-enyl)-2-methylsulfinylaniline
CID 123941775
2-(Difluoromethoxy)-2-(4-methylsulfanylanilino)acetonitrile
CID 139752141
4-(difluoromethylsulfanyl)-2-fluoro-N-(methoxymethyl)aniline
CID 140101314
2-(Trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 157442538
4-[[(2R)-4-[methyl(2-pentoxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)benzenethiol
CID 167194484
S-[4-[[4-(2-ethoxyethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanyl)phenyl]thiohydroxylamine
CID 168923284

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline (CID 54956445) is N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline is CCCCOCCNc1ccccc1SC(F)F.
What is the InChIKey of N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline?
The InChIKey is PLOPVWIAUATSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-2-3-9-17-10-8-16-11-6-4-5-7-12(11)18-13(14)15/h4-7,13,16H,2-3,8-10H2,1H3.
What are the key properties of N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline?
N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline has a molecular weight of 275.36 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-2-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 54956445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).