1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

C18H13F3N2O2 — CID 90354733

IUPAC1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1n[nH]c2ccccc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)13-7-3-1-5-11(13)15(24)9-10-16(25)17-12-6-2-4-8-14(12)22-23-17/h1-8H,9-10H2,(H,22,23)
InChIKeyBNLDDXDYUACMSF-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.43
Rot. Bonds5

About 1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 90354733) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID90354733
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1n[nH]c2ccccc12)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)13-7-3-1-5-11(13)15(24)9-10-16(25)17-12-6-2-4-8-14(12)22-23-17/h1-8H,9-10H2,(H,22,23)
InChIKeyBNLDDXDYUACMSF-UHFFFAOYSA-N
XLogP4.43
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (CID 90354733) is 1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)c1n[nH]c2ccccc12)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is BNLDDXDYUACMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)13-7-3-1-5-11(13)15(24)9-10-16(25)17-12-6-2-4-8-14(12)22-23-17/h1-8H,9-10H2,(H,22,23).
What are the key properties of 1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 346.31 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-3-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 90354733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).