2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine

C7H9F2NO2S — CID 66806896

IUPAC2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine
SMILESCS(=O)(=O)C1CC(F)=C(N)C=C1F
InChIInChI=1S/C7H9F2NO2S/c1-13(11,12)7-3-4(8)6(10)2-5(7)9/h2,7H,3,10H2,1H3
InChIKeyUUFGOQDYGCQPBK-UHFFFAOYSA-N
MW209.22 g/mol
LogP0.80
Rot. Bonds1

About 2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine

2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine (PubChem CID 66806896) has the molecular formula C7H9F2NO2S and a molecular weight of 209.22 g/mol. Its IUPAC name is 2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine
PubChem CID66806896
Molecular FormulaC7H9F2NO2S
Molecular Weight209.22 g/mol
Exact Mass209.03
IUPAC Name2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine
SMILESCS(=O)(=O)C1CC(F)=C(N)C=C1F
InChIInChI=1S/C7H9F2NO2S/c1-13(11,12)7-3-4(8)6(10)2-5(7)9/h2,7H,3,10H2,1H3
InChIKeyUUFGOQDYGCQPBK-UHFFFAOYSA-N
XLogP0.80
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine (CID 66806896) is 2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine is CS(=O)(=O)C1CC(F)=C(N)C=C1F.
What is the InChIKey of 2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
The InChIKey is UUFGOQDYGCQPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO2S/c1-13(11,12)7-3-4(8)6(10)2-5(7)9/h2,7H,3,10H2,1H3.
What are the key properties of 2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine?
2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine has a molecular weight of 209.22 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-methylsulfonylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 66806896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).