2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine

C13H20F2N2S — CID 114115574

IUPAC2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine
SMILESCCC(CC)(CNc1c(N)ccc(F)c1F)SC
InChIInChI=1S/C13H20F2N2S/c1-4-13(5-2,18-3)8-17-12-10(16)7-6-9(14)11(12)15/h6-7,17H,4-5,8,16H2,1-3H3
InChIKeyVAPITLQHLGYLRK-UHFFFAOYSA-N
MW274.38 g/mol
LogP3.88
Rot. Bonds6

About 2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine

2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine (PubChem CID 114115574) has the molecular formula C13H20F2N2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine
PubChem CID114115574
Molecular FormulaC13H20F2N2S
Molecular Weight274.38 g/mol
Exact Mass274.13
IUPAC Name2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine
SMILESCCC(CC)(CNc1c(N)ccc(F)c1F)SC
InChIInChI=1S/C13H20F2N2S/c1-4-13(5-2,18-3)8-17-12-10(16)7-6-9(14)11(12)15/h6-7,17H,4-5,8,16H2,1-3H3
InChIKeyVAPITLQHLGYLRK-UHFFFAOYSA-N
XLogP3.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-2,3-difluoroanilino)-2-methylbutan-2-ol
CID 65103314
3-chloro-2-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine
CID 114115572
1-(6-amino-2,3-difluoroanilino)-2,4-dimethylpentan-2-ol
CID 66180718
2-N-(2-ethoxyethyl)-3,4-difluorobenzene-1,2-diamine
CID 62532492
3,4-difluoro-2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,2-diamine
CID 79352222
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624
2-N-[3-(diethylamino)propyl]-3,4-difluorobenzene-1,2-diamine
CID 62531613
N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 113243609
ethyl 4-(6-amino-2,3-difluoroanilino)butanoate
CID 64576159
3-(6-amino-2,3-difluoroanilino)propan-1-ol
CID 62532991
N-[(3-bromo-4-fluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 114115595
2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine (CID 114115574) is 2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine is CCC(CC)(CNc1c(N)ccc(F)c1F)SC.
What is the InChIKey of 2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine?
The InChIKey is VAPITLQHLGYLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2S/c1-4-13(5-2,18-3)8-17-12-10(16)7-6-9(14)11(12)15/h6-7,17H,4-5,8,16H2,1-3H3.
What are the key properties of 2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine?
2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine has a molecular weight of 274.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethyl-2-methylsulfanylbutyl)-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 114115574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).