6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C16H13ClF3NO3 — CID 58934653

IUPAC6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(N3CC=CCC3)cc2OC1C(F)(F)F
InChIInChI=1S/C16H13ClF3NO3/c17-11-7-9-6-10(15(22)23)14(16(18,19)20)24-13(9)8-12(11)21-4-2-1-3-5-21/h1-2,6-8,14H,3-5H2,(H,22,23)
InChIKeyBDILBUKHMXKDSN-UHFFFAOYSA-N
MW359.73 g/mol
LogP3.90
Rot. Bonds2

About 6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934653) has the molecular formula C16H13ClF3NO3 and a molecular weight of 359.73 g/mol. Its IUPAC name is 6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934653
Molecular FormulaC16H13ClF3NO3
Molecular Weight359.73 g/mol
Exact Mass359.05
IUPAC Name6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(N3CC=CCC3)cc2OC1C(F)(F)F
InChIInChI=1S/C16H13ClF3NO3/c17-11-7-9-6-10(15(22)23)14(16(18,19)20)24-13(9)8-12(11)21-4-2-1-3-5-21/h1-2,6-8,14H,3-5H2,(H,22,23)
InChIKeyBDILBUKHMXKDSN-UHFFFAOYSA-N
XLogP3.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934895
6-chloro-7-cyclopropyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934979
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
7-(2-bromoethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 151572709
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934939
6-chloro-7-pentyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142650160
6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947240
6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934724

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934653) is 6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)c(N3CC=CCC3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is BDILBUKHMXKDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3/c17-11-7-9-6-10(15(22)23)14(16(18,19)20)24-13(9)8-12(11)21-4-2-1-3-5-21/h1-2,6-8,14H,3-5H2,(H,22,23).
What are the key properties of 6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 359.73 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).