2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C19H25F2NO2S — CID 130399314

IUPAC2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCC1=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CCC(F)(F)C1
InChIInChI=1S/C19H25F2NO2S/c1-18(2)6-5-14-13(9-18)15(17(23)24)16(25-14)12-4-7-19(20,21)8-11(12)10-22-3/h22H,4-10H2,1-3H3,(H,23,24)
InChIKeyAUXBXEDFEVQEGZ-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.75
Rot. Bonds4

About 2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399314) has the molecular formula C19H25F2NO2S and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399314
Molecular FormulaC19H25F2NO2S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNCC1=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CCC(F)(F)C1
InChIInChI=1S/C19H25F2NO2S/c1-18(2)6-5-14-13(9-18)15(17(23)24)16(25-14)12-4-7-19(20,21)8-11(12)10-22-3/h22H,4-10H2,1-3H3,(H,23,24)
InChIKeyAUXBXEDFEVQEGZ-UHFFFAOYSA-N
XLogP4.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399314) is 2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNCC1=C(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CCC(F)(F)C1.
What is the InChIKey of 2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is AUXBXEDFEVQEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO2S/c1-18(2)6-5-14-13(9-18)15(17(23)24)16(25-14)12-4-7-19(20,21)8-11(12)10-22-3/h22H,4-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 369.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).