2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine

C12H16F2N2S — CID 80736747

IUPAC2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine
SMILESCC1(CNc2c(F)cc(N)cc2F)CCCS1
InChIInChI=1S/C12H16F2N2S/c1-12(3-2-4-17-12)7-16-11-9(13)5-8(15)6-10(11)14/h5-6,16H,2-4,7,15H2,1H3
InChIKeyUTUVSMVHSVXMGB-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.24
Rot. Bonds3

About 2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine

2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine (PubChem CID 80736747) has the molecular formula C12H16F2N2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine
PubChem CID80736747
Molecular FormulaC12H16F2N2S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine
SMILESCC1(CNc2c(F)cc(N)cc2F)CCCS1
InChIInChI=1S/C12H16F2N2S/c1-12(3-2-4-17-12)7-16-11-9(13)5-8(15)6-10(11)14/h5-6,16H,2-4,7,15H2,1H3
InChIKeyUTUVSMVHSVXMGB-UHFFFAOYSA-N
XLogP3.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine (CID 80736747) is 2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine is CC1(CNc2c(F)cc(N)cc2F)CCCS1.
What is the InChIKey of 2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is UTUVSMVHSVXMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2S/c1-12(3-2-4-17-12)7-16-11-9(13)5-8(15)6-10(11)14/h5-6,16H,2-4,7,15H2,1H3.
What are the key properties of 2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine?
2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 258.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 80736747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).