3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid

C16H14F2N2O3 — CID 162357614

IUPAC3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
SMILESO=C(O)c1c(Oc2cccc(C(F)F)c2)nnc2c1CCCC2
InChIInChI=1S/C16H14F2N2O3/c17-14(18)9-4-3-5-10(8-9)23-15-13(16(21)22)11-6-1-2-7-12(11)19-20-15/h3-5,8,14H,1-2,6-7H2,(H,21,22)
InChIKeyOWSFNRBBIMRETP-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.78
Rot. Bonds4

About 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid

3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid (PubChem CID 162357614) has the molecular formula C16H14F2N2O3 and a molecular weight of 320.29 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
PubChem CID162357614
Molecular FormulaC16H14F2N2O3
Molecular Weight320.29 g/mol
Exact Mass320.10
IUPAC Name3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
SMILESO=C(O)c1c(Oc2cccc(C(F)F)c2)nnc2c1CCCC2
InChIInChI=1S/C16H14F2N2O3/c17-14(18)9-4-3-5-10(8-9)23-15-13(16(21)22)11-6-1-2-7-12(11)19-20-15/h3-5,8,14H,1-2,6-7H2,(H,21,22)
InChIKeyOWSFNRBBIMRETP-UHFFFAOYSA-N
XLogP3.78
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
The IUPAC name of 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid (CID 162357614) is 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
The canonical SMILES for 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid is O=C(O)c1c(Oc2cccc(C(F)F)c2)nnc2c1CCCC2.
What is the InChIKey of 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
The InChIKey is OWSFNRBBIMRETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O3/c17-14(18)9-4-3-5-10(8-9)23-15-13(16(21)22)11-6-1-2-7-12(11)19-20-15/h3-5,8,14H,1-2,6-7H2,(H,21,22).
What are the key properties of 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid?
3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid has a molecular weight of 320.29 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid is sourced from PubChem (CID 162357614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).