2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine

C11H16F2N2S — CID 63983332

IUPAC2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
SMILESCSCCCNc1ccc(N)cc1C(F)F
InChIInChI=1S/C11H16F2N2S/c1-16-6-2-5-15-10-4-3-8(14)7-9(10)11(12)13/h3-4,7,11,15H,2,5-6,14H2,1H3
InChIKeyDBHSMGIDTCIJFT-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.37
Rot. Bonds6

About 2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine

2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine (PubChem CID 63983332) has the molecular formula C11H16F2N2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
PubChem CID63983332
Molecular FormulaC11H16F2N2S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
SMILESCSCCCNc1ccc(N)cc1C(F)F
InChIInChI=1S/C11H16F2N2S/c1-16-6-2-5-15-10-4-3-8(14)7-9(10)11(12)13/h3-4,7,11,15H,2,5-6,14H2,1H3
InChIKeyDBHSMGIDTCIJFT-UHFFFAOYSA-N
XLogP3.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine (CID 63983332) is 2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine is CSCCCNc1ccc(N)cc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine?
The InChIKey is DBHSMGIDTCIJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2S/c1-16-6-2-5-15-10-4-3-8(14)7-9(10)11(12)13/h3-4,7,11,15H,2,5-6,14H2,1H3.
What are the key properties of 2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine?
2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine has a molecular weight of 246.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine is sourced from PubChem (CID 63983332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).