N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

C11H17F2NO2S — CID 114223854

IUPACN-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCC2CCCC(F)(F)C2)C1
InChIInChI=1S/C11H17F2NO2S/c12-11(13)4-1-2-9(6-11)7-14-10-3-5-17(15,16)8-10/h3,5,9-10,14H,1-2,4,6-8H2
InChIKeyCHQHGUVWTOOGCB-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.71
Rot. Bonds3

About N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 114223854) has the molecular formula C11H17F2NO2S and a molecular weight of 265.32 g/mol. Its IUPAC name is N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID114223854
Molecular FormulaC11H17F2NO2S
Molecular Weight265.32 g/mol
Exact Mass265.09
IUPAC NameN-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCC2CCCC(F)(F)C2)C1
InChIInChI=1S/C11H17F2NO2S/c12-11(13)4-1-2-9(6-11)7-14-10-3-5-17(15,16)8-10/h3,5,9-10,14H,1-2,4,6-8H2
InChIKeyCHQHGUVWTOOGCB-UHFFFAOYSA-N
XLogP1.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 114223854) is N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is O=S1(=O)C=CC(NCC2CCCC(F)(F)C2)C1.
What is the InChIKey of N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is CHQHGUVWTOOGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO2S/c12-11(13)4-1-2-9(6-11)7-14-10-3-5-17(15,16)8-10/h3,5,9-10,14H,1-2,4,6-8H2.
What are the key properties of N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 265.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 114223854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).