2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid

C11H12F2N2O2 — CID 71185413

IUPAC2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid
SMILESO=C(O)CC1CC2CC2c2[nH]nc(C(F)F)c21
InChIInChI=1S/C11H12F2N2O2/c12-11(13)10-8-5(3-7(16)17)1-4-2-6(4)9(8)14-15-10/h4-6,11H,1-3H2,(H,14,15)(H,16,17)
InChIKeyDSMWQXNNZKXCJG-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.41
Rot. Bonds3

About 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid

2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid (PubChem CID 71185413) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid
PubChem CID71185413
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid
SMILESO=C(O)CC1CC2CC2c2[nH]nc(C(F)F)c21
InChIInChI=1S/C11H12F2N2O2/c12-11(13)10-8-5(3-7(16)17)1-4-2-6(4)9(8)14-15-10/h4-6,11H,1-3H2,(H,14,15)(H,16,17)
InChIKeyDSMWQXNNZKXCJG-UHFFFAOYSA-N
XLogP2.41
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid (CID 71185413) is 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid is O=C(O)CC1CC2CC2c2[nH]nc(C(F)F)c21.
What is the InChIKey of 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid?
The InChIKey is DSMWQXNNZKXCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-11(13)10-8-5(3-7(16)17)1-4-2-6(4)9(8)14-15-10/h4-6,11H,1-3H2,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid?
2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid has a molecular weight of 242.22 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid is sourced from PubChem (CID 71185413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).