6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid

C16H12F3NO3 — CID 58484116

IUPAC6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid
SMILESO=C(O)C1CCOc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)10-3-1-2-9(8-10)12-4-5-13-14(20-12)11(15(21)22)6-7-23-13/h1-5,8,11H,6-7H2,(H,21,22)
InChIKeyMGQUWUJWOLAJPN-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.72
Rot. Bonds2

About 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid

6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid (PubChem CID 58484116) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid
PubChem CID58484116
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid
SMILESO=C(O)C1CCOc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)10-3-1-2-9(8-10)12-4-5-13-14(20-12)11(15(21)22)6-7-23-13/h1-5,8,11H,6-7H2,(H,21,22)
InChIKeyMGQUWUJWOLAJPN-UHFFFAOYSA-N
XLogP3.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ol
CID 58484062
6-morpholin-4-yl-N-[6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]pyridine-2-carboxamide
CID 46205353
N-(oxan-4-yl)-2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoline-8-carboxamide
CID 58484132
4-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]morpholine-2-carboxylic acid
CID 58874876
N-pyrrolidin-3-yl-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide
CID 66883790
N-pyridin-4-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
CID 67170840
2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 134623875
N-(3,4-dimethyl-1,2-oxazol-5-yl)-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 53233230
N-[3-[(1S,2R)-2-aminocyclopropyl]-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]benzamide
CID 123858527
5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867
6-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67173582
1-morpholin-4-yl-2-[3-[6-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110255279

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid (CID 58484116) is 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid is O=C(O)C1CCOc2ccc(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid?
The InChIKey is MGQUWUJWOLAJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-16(18,19)10-3-1-2-9(8-10)12-4-5-13-14(20-12)11(15(21)22)6-7-23-13/h1-5,8,11H,6-7H2,(H,21,22).
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid?
6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid has a molecular weight of 323.27 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 58484116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).