(4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane

C12H16F2N2O2 — CID 166113355

IUPAC(4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane
SMILESCC.CC12Cc3[nH]nc(C(=O)O)c3C[C@@H]1C2(F)F
InChIInChI=1S/C10H10F2N2O2.C2H6/c1-9-3-5-4(2-6(9)10(9,11)12)7(8(15)16)14-13-5;1-2/h6H,2-3H2,1H3,(H,13,14)(H,15,16);1-2H3/t6-,9?;/m0./s1
InChIKeyLXUYJXKMTAJNMU-CZRNMOARSA-N
MW258.27 g/mol
LogP2.50
Rot. Bonds1

About (4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane

(4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane (PubChem CID 166113355) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is (4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane.

Molecular Properties

Compound Name(4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane
PubChem CID166113355
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane
SMILESCC.CC12Cc3[nH]nc(C(=O)O)c3C[C@@H]1C2(F)F
InChIInChI=1S/C10H10F2N2O2.C2H6/c1-9-3-5-4(2-6(9)10(9,11)12)7(8(15)16)14-13-5;1-2/h6H,2-3H2,1H3,(H,13,14)(H,15,16);1-2H3/t6-,9?;/m0./s1
InChIKeyLXUYJXKMTAJNMU-CZRNMOARSA-N
XLogP2.50
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane?
The IUPAC name of (4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane (CID 166113355) is (4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane.
What is the SMILES notation for (4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane?
The canonical SMILES for (4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane is CC.CC12Cc3[nH]nc(C(=O)O)c3C[C@@H]1C2(F)F.
What is the InChIKey of (4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane?
The InChIKey is LXUYJXKMTAJNMU-CZRNMOARSA-N. The full InChI is InChI=1S/C10H10F2N2O2.C2H6/c1-9-3-5-4(2-6(9)10(9,11)12)7(8(15)16)14-13-5;1-2/h6H,2-3H2,1H3,(H,13,14)(H,15,16);1-2H3/t6-,9?;/m0./s1.
What are the key properties of (4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane?
(4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane has a molecular weight of 258.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylic acid;ethane is sourced from PubChem (CID 166113355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).