2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid

C16H15F3N2O2 — CID 50992931

IUPAC2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)15-12-3-1-2-4-13(12)21(20-15)11-7-5-10(6-8-11)9-14(22)23/h5-8H,1-4,9H2,(H,22,23)
InChIKeyXMNIUTXGVKYDOA-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.40
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid

2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid (PubChem CID 50992931) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid
PubChem CID50992931
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)15-12-3-1-2-4-13(12)21(20-15)11-7-5-10(6-8-11)9-14(22)23/h5-8H,1-4,9H2,(H,22,23)
InChIKeyXMNIUTXGVKYDOA-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanol
CID 24825810
N-methyl-N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]benzamide
CID 24826364
N-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 3159357
N-phenyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860978
2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanesulfonamide
CID 91137888
2-[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 25015613
N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]propane-2-sulfonamide
CID 24826368
N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]cyclopropanesulfonamide
CID 24826369
N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4862351
N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4714874
N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860979
N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4861014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid (CID 50992931) is 2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid?
The InChIKey is XMNIUTXGVKYDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c17-16(18,19)15-12-3-1-2-4-13(12)21(20-15)11-7-5-10(6-8-11)9-14(22)23/h5-8H,1-4,9H2,(H,22,23).
What are the key properties of 2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid?
2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid has a molecular weight of 324.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 50992931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).