2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline

C13H19F2NOS — CID 106451258

IUPAC2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCC(C)COCCNc1ccccc1SC(F)F
InChIInChI=1S/C13H19F2NOS/c1-10(2)9-17-8-7-16-11-5-3-4-6-12(11)18-13(14)15/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyFDEPYVCLWZXPTM-UHFFFAOYSA-N
MW275.36 g/mol
LogP4.09
Rot. Bonds8

About 2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline

2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline (PubChem CID 106451258) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline
PubChem CID106451258
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCC(C)COCCNc1ccccc1SC(F)F
InChIInChI=1S/C13H19F2NOS/c1-10(2)9-17-8-7-16-11-5-3-4-6-12(11)18-13(14)15/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyFDEPYVCLWZXPTM-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.09
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

1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol
CID 60898445
2-(difluoromethylsulfonyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 115620846
2-methyl-N-[2-[2-(2-methylpropoxy)ethoxy]ethyl]aniline
CID 106450230
N-[2-(2-methylpropoxy)ethyl]-2-methylsulfonylaniline
CID 115641037
N-[2-[2-(difluoromethylsulfanyl)anilino]ethyl]acetamide
CID 107529067
methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
CID 43377840
2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline
CID 115513442
N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline
CID 106722976
2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline
CID 43095111
2-(difluoromethylsulfanyl)-N-methylaniline
CID 28573572
N-[2-(2,2-difluoroethoxy)ethyl]aniline
CID 82010381

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline (CID 106451258) is 2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline is CC(C)COCCNc1ccccc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline?
The InChIKey is FDEPYVCLWZXPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-10(2)9-17-8-7-16-11-5-3-4-6-12(11)18-13(14)15/h3-6,10,13,16H,7-9H2,1-2H3.
What are the key properties of 2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline?
2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline has a molecular weight of 275.36 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline is sourced from PubChem (CID 106451258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).