(2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid

C15H16F3NO3 — CID 150133437

IUPAC(2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid
SMILESCCN(CC)c1ccc2c(c1)O[C@@](C(=O)O)(C(F)(F)F)C=C2
InChIInChI=1S/C15H16F3NO3/c1-3-19(4-2)11-6-5-10-7-8-14(13(20)21,15(16,17)18)22-12(10)9-11/h5-9H,3-4H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyFBSSKOMCNZQCDY-AWEZNQCLSA-N
MW315.29 g/mol
LogP3.32
Rot. Bonds4

About (2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid

(2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid (PubChem CID 150133437) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is (2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid
PubChem CID150133437
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name(2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid
SMILESCCN(CC)c1ccc2c(c1)O[C@@](C(=O)O)(C(F)(F)F)C=C2
InChIInChI=1S/C15H16F3NO3/c1-3-19(4-2)11-6-5-10-7-8-14(13(20)21,15(16,17)18)22-12(10)9-11/h5-9H,3-4H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyFBSSKOMCNZQCDY-AWEZNQCLSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.32
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

4-Methyl-7-diethylaminocoumarin
CID 7050
Damc
CID 6867
7-Diethylaminocoumarin
CID 88598
2H-1-Benzopyran-2-one, 3-acetyl-7-(diethylamino)-
CID 688763
7-(Diethylamino)-4-hydroxy-2H-1-benzopyran-2-one
CID 54680650
7-Diethylaminocoumarin-3-carboxylic acid
CID 659294
Coumarin 35
CID 94523
Coumarin 152
CID 104522
Coumarin 500
CID 104338
7-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2H-chromen-2-one
CID 23648046
7-(Dipropylamino)-2-oxochromene-3-carboxylic acid
CID 71667685
7-[Bis(prop-2-enyl)amino]-2-oxochromene-3-carboxylic acid
CID 71667686

Frequently Asked Questions

What is the IUPAC name of (2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid?
The IUPAC name of (2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid (CID 150133437) is (2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid.
What is the SMILES notation for (2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid?
The canonical SMILES for (2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid is CCN(CC)c1ccc2c(c1)O[C@@](C(=O)O)(C(F)(F)F)C=C2.
What is the InChIKey of (2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid?
The InChIKey is FBSSKOMCNZQCDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-3-19(4-2)11-6-5-10-7-8-14(13(20)21,15(16,17)18)22-12(10)9-11/h5-9H,3-4H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid?
(2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid has a molecular weight of 315.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid is sourced from PubChem (CID 150133437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).