2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline

C13H19F2NS — CID 43095111

IUPAC2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline
SMILESCCCC(C)CNc1ccccc1SC(F)F
InChIInChI=1S/C13H19F2NS/c1-3-6-10(2)9-16-11-7-4-5-8-12(11)17-13(14)15/h4-5,7-8,10,13,16H,3,6,9H2,1-2H3
InChIKeyHESAHKADEKYAJJ-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.85
Rot. Bonds7

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

2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline (PubChem CID 43095111) has the molecular formula C13H19F2NS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline
PubChem CID43095111
Molecular FormulaC13H19F2NS
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline
SMILESCCCC(C)CNc1ccccc1SC(F)F
InChIInChI=1S/C13H19F2NS/c1-3-6-10(2)9-16-11-7-4-5-8-12(11)17-13(14)15/h4-5,7-8,10,13,16H,3,6,9H2,1-2H3
InChIKeyHESAHKADEKYAJJ-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline
CID 43673018
1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
CID 47032909
1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol
CID 60898445
2-benzyl-N-(2-methylpentyl)aniline
CID 43093994
2-(difluoromethylsulfanyl)-N-methylaniline
CID 28573572
2-methyl-N-[(2S)-2-methylpentyl]pyridin-3-amine
CID 97044827
3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414336
2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451258
2-[2-(difluoromethylsulfanyl)anilino]-1-(2-fluorophenyl)ethanol
CID 60899021
1-(2-chlorophenyl)-2-[2-(difluoromethylsulfanyl)anilino]ethanol
CID 60896352
N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
CID 60927970
N-[2-[2-(difluoromethylsulfanyl)anilino]ethyl]acetamide
CID 107529067

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline (CID 43095111) is 2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline is CCCC(C)CNc1ccccc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline?
The InChIKey is HESAHKADEKYAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-3-6-10(2)9-16-11-7-4-5-8-12(11)17-13(14)15/h4-5,7-8,10,13,16H,3,6,9H2,1-2H3.
What are the key properties of 2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline?
2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline has a molecular weight of 259.37 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline is sourced from PubChem (CID 43095111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).