6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C19H23ClF3NO3 — CID 142947346

IUPAC6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCNCC(C)(CC)c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C19H23ClF3NO3/c1-4-6-24-10-18(3,5-2)13-9-15-11(8-14(13)20)7-12(17(25)26)16(27-15)19(21,22)23/h7-9,16,24H,4-6,10H2,1-3H3,(H,25,26)
InChIKeyZBSQPTTWULAMHT-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.80
Rot. Bonds7

About 6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 142947346) has the molecular formula C19H23ClF3NO3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID142947346
Molecular FormulaC19H23ClF3NO3
Molecular Weight405.84 g/mol
Exact Mass405.13
IUPAC Name6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCNCC(C)(CC)c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C19H23ClF3NO3/c1-4-6-24-10-18(3,5-2)13-9-15-11(8-14(13)20)7-12(17(25)26)16(27-15)19(21,22)23/h7-9,16,24H,4-6,10H2,1-3H3,(H,25,26)
InChIKeyZBSQPTTWULAMHT-UHFFFAOYSA-N
XLogP4.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11188066
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
6-chloro-7-[1-[(4-chlorobenzoyl)amino]-2-methylpropan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934590
6-chloro-7-pentyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142650160
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-(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
6-chloro-7-cyclopropyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934979
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320
6-chloro-7-[methyl(2-methylpropyl)amino]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53316645
(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934594

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 142947346) is 6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCCNCC(C)(CC)c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is ZBSQPTTWULAMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3NO3/c1-4-6-24-10-18(3,5-2)13-9-15-11(8-14(13)20)7-12(17(25)26)16(27-15)19(21,22)23/h7-9,16,24H,4-6,10H2,1-3H3,(H,25,26).
What are the key properties of 6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 405.84 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142947346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).