N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine

C14H22F2N2S — CID 62576561

IUPACN-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCSc1ccc(F)c(F)c1
InChIInChI=1S/C14H22F2N2S/c1-3-18(4-2)9-7-17-8-10-19-12-5-6-13(15)14(16)11-12/h5-6,11,17H,3-4,7-10H2,1-2H3
InChIKeyQDJCZYLLGXJNNI-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.99
Rot. Bonds9

About N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine

N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 62576561) has the molecular formula C14H22F2N2S and a molecular weight of 288.41 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
PubChem CID62576561
Molecular FormulaC14H22F2N2S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC NameN-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCCSc1ccc(F)c(F)c1
InChIInChI=1S/C14H22F2N2S/c1-3-18(4-2)9-7-17-8-10-19-12-5-6-13(15)14(16)11-12/h5-6,11,17H,3-4,7-10H2,1-2H3
InChIKeyQDJCZYLLGXJNNI-UHFFFAOYSA-N
XLogP2.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.99
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

N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine
CID 55092148
N-[2-(4-tert-butylphenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine
CID 63515460
3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
CID 61385791
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 60694983
2-(3,4-difluorophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine
CID 62577367
2-(3,4-difluorophenyl)sulfanylethanol
CID 43392369
N-[2-(3-chlorophenyl)sulfanylethyl]-N',N'-dimethylethane-1,2-diamine
CID 62647735
1-(3,4-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79093220
N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 59750973
N',N'-diethyl-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 43566239
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62584844
ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate
CID 63033565

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine (CID 62576561) is N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCCSc1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is QDJCZYLLGXJNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2S/c1-3-18(4-2)9-7-17-8-10-19-12-5-6-13(15)14(16)11-12/h5-6,11,17H,3-4,7-10H2,1-2H3.
What are the key properties of N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine?
N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 288.41 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)sulfanylethyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 62576561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).