4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid

C14H11ClF3NO4 — CID 154059093

IUPAC4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid
SMILESO=C(O)C1=C(c2ccc(C(F)(F)F)c(Cl)c2)CCN(C(=O)O)C1
InChIInChI=1S/C14H11ClF3NO4/c15-11-5-7(1-2-10(11)14(16,17)18)8-3-4-19(13(22)23)6-9(8)12(20)21/h1-2,5H,3-4,6H2,(H,20,21)(H,22,23)
InChIKeyRTVNYMTVQWUGIZ-UHFFFAOYSA-N
MW349.69 g/mol
LogP3.58
Rot. Bonds2

About 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid

4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid (PubChem CID 154059093) has the molecular formula C14H11ClF3NO4 and a molecular weight of 349.69 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid
PubChem CID154059093
Molecular FormulaC14H11ClF3NO4
Molecular Weight349.69 g/mol
Exact Mass349.03
IUPAC Name4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid
SMILESO=C(O)C1=C(c2ccc(C(F)(F)F)c(Cl)c2)CCN(C(=O)O)C1
InChIInChI=1S/C14H11ClF3NO4/c15-11-5-7(1-2-10(11)14(16,17)18)8-3-4-19(13(22)23)6-9(8)12(20)21/h1-2,5H,3-4,6H2,(H,20,21)(H,22,23)
InChIKeyRTVNYMTVQWUGIZ-UHFFFAOYSA-N
XLogP3.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.69
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid?
The IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid (CID 154059093) is 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid is O=C(O)C1=C(c2ccc(C(F)(F)F)c(Cl)c2)CCN(C(=O)O)C1.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid?
The InChIKey is RTVNYMTVQWUGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO4/c15-11-5-7(1-2-10(11)14(16,17)18)8-3-4-19(13(22)23)6-9(8)12(20)21/h1-2,5H,3-4,6H2,(H,20,21)(H,22,23).
What are the key properties of 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid?
4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid has a molecular weight of 349.69 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid is sourced from PubChem (CID 154059093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).