2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid

C11H9F5N2O2 — CID 71185029

IUPAC2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid
SMILESO=C(O)CC1C2CC2c2[nH]nc(C(F)(F)F)c2C1(F)F
InChIInChI=1S/C11H9F5N2O2/c12-10(13)5(2-6(19)20)3-1-4(3)8-7(10)9(18-17-8)11(14,15)16/h3-5H,1-2H2,(H,17,18)(H,19,20)
InChIKeyQTNHDGWRQYTIBC-UHFFFAOYSA-N
MW296.20 g/mol
LogP2.73
Rot. Bonds2

About 2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid

2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid (PubChem CID 71185029) has the molecular formula C11H9F5N2O2 and a molecular weight of 296.20 g/mol. Its IUPAC name is 2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid
PubChem CID71185029
Molecular FormulaC11H9F5N2O2
Molecular Weight296.20 g/mol
Exact Mass296.06
IUPAC Name2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid
SMILESO=C(O)CC1C2CC2c2[nH]nc(C(F)(F)F)c2C1(F)F
InChIInChI=1S/C11H9F5N2O2/c12-10(13)5(2-6(19)20)3-1-4(3)8-7(10)9(18-17-8)11(14,15)16/h3-5H,1-2H2,(H,17,18)(H,19,20)
InChIKeyQTNHDGWRQYTIBC-UHFFFAOYSA-N
XLogP2.73
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid?
The IUPAC name of 2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid (CID 71185029) is 2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid?
The canonical SMILES for 2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid is O=C(O)CC1C2CC2c2[nH]nc(C(F)(F)F)c2C1(F)F.
What is the InChIKey of 2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid?
The InChIKey is QTNHDGWRQYTIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N2O2/c12-10(13)5(2-6(19)20)3-1-4(3)8-7(10)9(18-17-8)11(14,15)16/h3-5H,1-2H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid?
2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid has a molecular weight of 296.20 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-3-(trifluoromethyl)-5,5a,6,6a-tetrahydro-1H-cyclopropa[g]indazol-5-yl]acetic acid is sourced from PubChem (CID 71185029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).