2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid

C11H13F3N2O2 — CID 71185301

IUPAC2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid
SMILESO=C(O)CC1CCCCc2[nH]nc(C(F)(F)F)c21
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)10-9-6(5-8(17)18)3-1-2-4-7(9)15-16-10/h6H,1-5H2,(H,15,16)(H,17,18)
InChIKeyBHEQBEJTLXCXSF-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.71
Rot. Bonds2

About 2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid

2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid (PubChem CID 71185301) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid
PubChem CID71185301
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid
SMILESO=C(O)CC1CCCCc2[nH]nc(C(F)(F)F)c21
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)10-9-6(5-8(17)18)3-1-2-4-7(9)15-16-10/h6H,1-5H2,(H,15,16)(H,17,18)
InChIKeyBHEQBEJTLXCXSF-UHFFFAOYSA-N
XLogP2.71
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid (CID 71185301) is 2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid is O=C(O)CC1CCCCc2[nH]nc(C(F)(F)F)c21.
What is the InChIKey of 2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid?
The InChIKey is BHEQBEJTLXCXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)10-9-6(5-8(17)18)3-1-2-4-7(9)15-16-10/h6H,1-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid?
2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid has a molecular weight of 262.23 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 71185301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).