1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one

C14H14ClF3N2O — CID 134373643

IUPAC1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one
SMILESCC(F)(F)CC(C)(C)C(=O)c1cc(Cl)c(F)c2cn[nH]c12
InChIInChI=1S/C14H14ClF3N2O/c1-13(2,6-14(3,17)18)12(21)7-4-9(15)10(16)8-5-19-20-11(7)8/h4-5H,6H2,1-3H3,(H,19,20)
InChIKeyRIKRBQBCLTXGBQ-UHFFFAOYSA-N
MW318.73 g/mol
LogP4.61
Rot. Bonds4

About 1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one

1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one (PubChem CID 134373643) has the molecular formula C14H14ClF3N2O and a molecular weight of 318.73 g/mol. Its IUPAC name is 1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one
PubChem CID134373643
Molecular FormulaC14H14ClF3N2O
Molecular Weight318.73 g/mol
Exact Mass318.07
IUPAC Name1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one
SMILESCC(F)(F)CC(C)(C)C(=O)c1cc(Cl)c(F)c2cn[nH]c12
InChIInChI=1S/C14H14ClF3N2O/c1-13(2,6-14(3,17)18)12(21)7-4-9(15)10(16)8-5-19-20-11(7)8/h4-5H,6H2,1-3H3,(H,19,20)
InChIKeyRIKRBQBCLTXGBQ-UHFFFAOYSA-N
XLogP4.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one?
The IUPAC name of 1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one (CID 134373643) is 1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one.
What is the SMILES notation for 1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one?
The canonical SMILES for 1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one is CC(F)(F)CC(C)(C)C(=O)c1cc(Cl)c(F)c2cn[nH]c12.
What is the InChIKey of 1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one?
The InChIKey is RIKRBQBCLTXGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O/c1-13(2,6-14(3,17)18)12(21)7-4-9(15)10(16)8-5-19-20-11(7)8/h4-5H,6H2,1-3H3,(H,19,20).
What are the key properties of 1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one?
1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one has a molecular weight of 318.73 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-fluoro-1H-indazol-7-yl)-4,4-difluoro-2,2-dimethylpentan-1-one is sourced from PubChem (CID 134373643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).