6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C15H13ClF3NO3 — CID 58934895

IUPAC6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(N3CCCC3)cc2OC1C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c16-10-6-8-5-9(14(21)22)13(15(17,18)19)23-12(8)7-11(10)20-3-1-2-4-20/h5-7,13H,1-4H2,(H,21,22)
InChIKeyPUMXISKYLILKHR-UHFFFAOYSA-N
MW347.72 g/mol
LogP3.73
Rot. Bonds2

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

6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934895) has the molecular formula C15H13ClF3NO3 and a molecular weight of 347.72 g/mol. Its IUPAC name is 6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934895
Molecular FormulaC15H13ClF3NO3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC Name6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(N3CCCC3)cc2OC1C(F)(F)F
InChIInChI=1S/C15H13ClF3NO3/c16-10-6-8-5-9(14(21)22)13(15(17,18)19)23-12(8)7-11(10)20-3-1-2-4-20/h5-7,13H,1-4H2,(H,21,22)
InChIKeyPUMXISKYLILKHR-UHFFFAOYSA-N
XLogP3.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934653
7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934939
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
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
6-chloro-7-pentyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142650160
6-chloro-7-[methyl(2-methylpropyl)amino]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53316645
6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54484528
(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11188066
7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11317698
6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934753

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934895) is 6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)c(N3CCCC3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is PUMXISKYLILKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO3/c16-10-6-8-5-9(14(21)22)13(15(17,18)19)23-12(8)7-11(10)20-3-1-2-4-20/h5-7,13H,1-4H2,(H,21,22).
What are the key properties of 6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 347.72 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).