4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid

C19H15ClF4N2O3 — CID 67866920

IUPAC4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1ncc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21)C(=O)O
InChIInChI=1S/C19H15ClF4N2O3/c1-10(18(27)28)4-5-26-16-8-13(3-2-11(16)9-25-26)29-17-14(20)6-12(7-15(17)21)19(22,23)24/h2-3,6-10H,4-5H2,1H3,(H,27,28)
InChIKeyIZVAQIHZRJWVSA-UHFFFAOYSA-N
MW430.79 g/mol
LogP5.75
Rot. Bonds6

About 4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid

4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid (PubChem CID 67866920) has the molecular formula C19H15ClF4N2O3 and a molecular weight of 430.79 g/mol. Its IUPAC name is 4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid
PubChem CID67866920
Molecular FormulaC19H15ClF4N2O3
Molecular Weight430.79 g/mol
Exact Mass430.07
IUPAC Name4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1ncc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21)C(=O)O
InChIInChI=1S/C19H15ClF4N2O3/c1-10(18(27)28)4-5-26-16-8-13(3-2-11(16)9-25-26)29-17-14(20)6-12(7-15(17)21)19(22,23)24/h2-3,6-10H,4-5H2,1H3,(H,27,28)
InChIKeyIZVAQIHZRJWVSA-UHFFFAOYSA-N
XLogP5.75
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.79
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid (CID 67866920) is 4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid is CC(CCn1ncc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21)C(=O)O.
What is the InChIKey of 4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid?
The InChIKey is IZVAQIHZRJWVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N2O3/c1-10(18(27)28)4-5-26-16-8-13(3-2-11(16)9-25-26)29-17-14(20)6-12(7-15(17)21)19(22,23)24/h2-3,6-10H,4-5H2,1H3,(H,27,28).
What are the key properties of 4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid?
4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid has a molecular weight of 430.79 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 67866920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).