N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine

C15H19F2NO2S — CID 164636718

IUPACN-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine
SMILESO=S1(=O)C[C@H](CNC2CCC(F)(F)CC2)c2ccccc21
InChIInChI=1S/C15H19F2NO2S/c16-15(17)7-5-12(6-8-15)18-9-11-10-21(19,20)14-4-2-1-3-13(11)14/h1-4,11-12,18H,5-10H2/t11-/m0/s1
InChIKeyAHLFYTDEBXTIRV-NSHDSACASA-N
MW315.38 g/mol
LogP2.72
Rot. Bonds3

About N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine

N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine (PubChem CID 164636718) has the molecular formula C15H19F2NO2S and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine
PubChem CID164636718
Molecular FormulaC15H19F2NO2S
Molecular Weight315.38 g/mol
Exact Mass315.11
IUPAC NameN-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine
SMILESO=S1(=O)C[C@H](CNC2CCC(F)(F)CC2)c2ccccc21
InChIInChI=1S/C15H19F2NO2S/c16-15(17)7-5-12(6-8-15)18-9-11-10-21(19,20)14-4-2-1-3-13(11)14/h1-4,11-12,18H,5-10H2/t11-/m0/s1
InChIKeyAHLFYTDEBXTIRV-NSHDSACASA-N
XLogP2.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine?
The IUPAC name of N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine (CID 164636718) is N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine.
What is the SMILES notation for N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine?
The canonical SMILES for N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine is O=S1(=O)C[C@H](CNC2CCC(F)(F)CC2)c2ccccc21.
What is the InChIKey of N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine?
The InChIKey is AHLFYTDEBXTIRV-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F2NO2S/c16-15(17)7-5-12(6-8-15)18-9-11-10-21(19,20)14-4-2-1-3-13(11)14/h1-4,11-12,18H,5-10H2/t11-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine?
N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine has a molecular weight of 315.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methyl]-4,4-difluorocyclohexan-1-amine is sourced from PubChem (CID 164636718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).