1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine

C7H9F2NO2S — CID 174637645

IUPAC1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(S(=O)(=O)C(F)F)C=CC=CC1
InChIInChI=1S/C7H9F2NO2S/c8-6(9)13(11,12)7(10)4-2-1-3-5-7/h1-4,6H,5,10H2
InChIKeyBBAITDCVKJTECT-UHFFFAOYSA-N
MW209.22 g/mol
LogP0.79
Rot. Bonds2

About 1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine

1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine (PubChem CID 174637645) has the molecular formula C7H9F2NO2S and a molecular weight of 209.22 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine
PubChem CID174637645
Molecular FormulaC7H9F2NO2S
Molecular Weight209.22 g/mol
Exact Mass209.03
IUPAC Name1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(S(=O)(=O)C(F)F)C=CC=CC1
InChIInChI=1S/C7H9F2NO2S/c8-6(9)13(11,12)7(10)4-2-1-3-5-7/h1-4,6H,5,10H2
InChIKeyBBAITDCVKJTECT-UHFFFAOYSA-N
XLogP0.79
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine (CID 174637645) is 1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine is NC1(S(=O)(=O)C(F)F)C=CC=CC1.
What is the InChIKey of 1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is BBAITDCVKJTECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO2S/c8-6(9)13(11,12)7(10)4-2-1-3-5-7/h1-4,6H,5,10H2.
What are the key properties of 1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine?
1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 209.22 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 174637645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).