2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid

C18H16ClFN2O2 — CID 69402173

IUPAC2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid
SMILESCc1cc(Cl)ccc1Cn1nc(CC(=O)O)c2ccc(CF)cc21
InChIInChI=1S/C18H16ClFN2O2/c1-11-6-14(19)4-3-13(11)10-22-17-7-12(9-20)2-5-15(17)16(21-22)8-18(23)24/h2-7H,8-10H2,1H3,(H,23,24)
InChIKeyBMRKMXLCPMIHJU-UHFFFAOYSA-N
MW346.79 g/mol
LogP4.14
Rot. Bonds5

About 2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid

2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid (PubChem CID 69402173) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is 2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid
PubChem CID69402173
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC Name2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid
SMILESCc1cc(Cl)ccc1Cn1nc(CC(=O)O)c2ccc(CF)cc21
InChIInChI=1S/C18H16ClFN2O2/c1-11-6-14(19)4-3-13(11)10-22-17-7-12(9-20)2-5-15(17)16(21-22)8-18(23)24/h2-7H,8-10H2,1H3,(H,23,24)
InChIKeyBMRKMXLCPMIHJU-UHFFFAOYSA-N
XLogP4.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid (CID 69402173) is 2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid is Cc1cc(Cl)ccc1Cn1nc(CC(=O)O)c2ccc(CF)cc21.
What is the InChIKey of 2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid?
The InChIKey is BMRKMXLCPMIHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2/c1-11-6-14(19)4-3-13(11)10-22-17-7-12(9-20)2-5-15(17)16(21-22)8-18(23)24/h2-7H,8-10H2,1H3,(H,23,24).
What are the key properties of 2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid?
2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid has a molecular weight of 346.79 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-2-methylphenyl)methyl]-6-(fluoromethyl)indazol-3-yl]acetic acid is sourced from PubChem (CID 69402173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).