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

C15H14F3NO3 — CID 58934939

IUPAC7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(N3CCCC3)cc2OC1C(F)(F)F
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)13-11(14(20)21)7-9-3-4-10(8-12(9)22-13)19-5-1-2-6-19/h3-4,7-8,13H,1-2,5-6H2,(H,20,21)
InChIKeyHLMLGVFDVMPMLC-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.08
Rot. Bonds2

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

7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934939) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934939
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(N3CCCC3)cc2OC1C(F)(F)F
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)13-11(14(20)21)7-9-3-4-10(8-12(9)22-13)19-5-1-2-6-19/h3-4,7-8,13H,1-2,5-6H2,(H,20,21)
InChIKeyHLMLGVFDVMPMLC-UHFFFAOYSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.08
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-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934895
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934653
(2S)-6-iodo-7-prop-1-en-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 70338716
6-methyl-7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934607
(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54513165
7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid
CID 142848547
6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934511
(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11188066
7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11282763
6-chloro-7-(2-chloro-4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11177988
7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87889434

Frequently Asked Questions

What is the IUPAC name of 7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934939) is 7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2ccc(N3CCCC3)cc2OC1C(F)(F)F.
What is the InChIKey of 7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is HLMLGVFDVMPMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)13-11(14(20)21)7-9-3-4-10(8-12(9)22-13)19-5-1-2-6-19/h3-4,7-8,13H,1-2,5-6H2,(H,20,21).
What are the key properties of 7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 313.28 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).