2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid

C15H16F2N2O3 — CID 163218894

IUPAC2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid
SMILESCC(C)n1nc(CC(=O)O)c(=O)c2ccc(C(C)(F)F)cc21
InChIInChI=1S/C15H16F2N2O3/c1-8(2)19-12-6-9(15(3,16)17)4-5-10(12)14(22)11(18-19)7-13(20)21/h4-6,8H,7H2,1-3H3,(H,20,21)
InChIKeyMFBDTDNLQYVPST-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.72
Rot. Bonds4

About 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid

2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid (PubChem CID 163218894) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid
PubChem CID163218894
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid
SMILESCC(C)n1nc(CC(=O)O)c(=O)c2ccc(C(C)(F)F)cc21
InChIInChI=1S/C15H16F2N2O3/c1-8(2)19-12-6-9(15(3,16)17)4-5-10(12)14(22)11(18-19)7-13(20)21/h4-6,8H,7H2,1-3H3,(H,20,21)
InChIKeyMFBDTDNLQYVPST-UHFFFAOYSA-N
XLogP2.72
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Cinnolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-
CID 5251559
7-Fluoro-4-oxo-1-propylcinnoline-3-carboxylic acid
CID 19423227
6-Fluoro-4-oxo-1-propylcinnoline-3-carboxylic acid
CID 20088912
2-[1-Butyl-4-oxo-7-(trifluoromethyl)quinolin-3-yl]prop-2-enoic acid
CID 70511603
2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid
CID 153170042
1-Propan-2-yl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163204513
1-Cyclopropyl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
CID 163218876
3-Ethyl-1-propan-2-yl-7-(trifluoromethyl)cinnolin-4-one
CID 163218895
2-[1-Ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetic acid
CID 163218933
2-[1-Ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]acetic acid
CID 163218940
Methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
CID 163218964
Ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate
CID 163218969

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid?
The IUPAC name of 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid (CID 163218894) is 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid?
The canonical SMILES for 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid is CC(C)n1nc(CC(=O)O)c(=O)c2ccc(C(C)(F)F)cc21.
What is the InChIKey of 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid?
The InChIKey is MFBDTDNLQYVPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c1-8(2)19-12-6-9(15(3,16)17)4-5-10(12)14(22)11(18-19)7-13(20)21/h4-6,8H,7H2,1-3H3,(H,20,21).
What are the key properties of 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid?
2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid has a molecular weight of 310.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetic acid is sourced from PubChem (CID 163218894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).