2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine

C8H18F2N2S — CID 116504214

IUPAC2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine
SMILESCCSCCC(CN)NCC(F)F
InChIInChI=1S/C8H18F2N2S/c1-2-13-4-3-7(5-11)12-6-8(9)10/h7-8,12H,2-6,11H2,1H3
InChIKeyRPZVSKBDIVZXQG-UHFFFAOYSA-N
MW212.31 g/mol
LogP1.31
Rot. Bonds8

About 2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine

2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine (PubChem CID 116504214) has the molecular formula C8H18F2N2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine
PubChem CID116504214
Molecular FormulaC8H18F2N2S
Molecular Weight212.31 g/mol
Exact Mass212.12
IUPAC Name2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine
SMILESCCSCCC(CN)NCC(F)F
InChIInChI=1S/C8H18F2N2S/c1-2-13-4-3-7(5-11)12-6-8(9)10/h7-8,12H,2-6,11H2,1H3
InChIKeyRPZVSKBDIVZXQG-UHFFFAOYSA-N
XLogP1.31
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-amino-4-ethylsulfanylbutan-2-yl)amino]ethanol
CID 116504150
2-N-(2,2-difluoroethyl)undecane-1,2-diamine
CID 114078509
2-N-(cyclopropylmethyl)-4-ethylsulfanylbutane-1,2-diamine
CID 116504161
2-N-(2,2-difluoroethyl)-4,4-dimethylpentane-1,2-diamine
CID 115406450
4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
CID 116504175
4-ethylsulfanylbutane-1,2-diamine
CID 116503979
4-methylsulfanyl-2-N-propylbutane-1,2-diamine
CID 62065657
3-ethyl-1-ethylsulfanyl-4-methylpentane
CID 167199867
1-ethylsulfanyl-2-[2-[2-(2-ethylsulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethane
CID 121008102
2-N-(2-methylpropyl)nonane-1,2-diamine
CID 65385407
4-methylsulfanyl-2-N-prop-2-ynylbutane-1,2-diamine
CID 65382385
4-ethylsulfanyl-2-N,2-N-dipropylbutane-1,2-diamine
CID 116503935

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine?
The IUPAC name of 2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine (CID 116504214) is 2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine?
The canonical SMILES for 2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine is CCSCCC(CN)NCC(F)F.
What is the InChIKey of 2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine?
The InChIKey is RPZVSKBDIVZXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18F2N2S/c1-2-13-4-3-7(5-11)12-6-8(9)10/h7-8,12H,2-6,11H2,1H3.
What are the key properties of 2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine?
2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine has a molecular weight of 212.31 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,2-difluoroethyl)-4-ethylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 116504214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).