(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H20ClF3O3 — CID 11188066

IUPAC(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIInChI=1S/C18H20ClF3O3/c1-4-5-6-17(2,3)12-9-14-10(8-13(12)19)7-11(16(23)24)15(25-14)18(20,21)22/h7-9,15H,4-6H2,1-3H3,(H,23,24)/t15-/m1/s1
InChIKeyYOZPZRRDUOEUDL-OAHLLOKOSA-N
MW376.80 g/mol
LogP5.60
Rot. Bonds5

About (2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11188066) has the molecular formula C18H20ClF3O3 and a molecular weight of 376.80 g/mol. Its IUPAC name is (2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11188066
Molecular FormulaC18H20ClF3O3
Molecular Weight376.80 g/mol
Exact Mass376.11
IUPAC Name(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIInChI=1S/C18H20ClF3O3/c1-4-5-6-17(2,3)12-9-14-10(8-13(12)19)7-11(16(23)24)15(25-14)18(20,21)22/h7-9,15H,4-6H2,1-3H3,(H,23,24)/t15-/m1/s1
InChIKeyYOZPZRRDUOEUDL-OAHLLOKOSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.80
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-7-pentyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142650160
6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947346
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-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
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
7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine
CID 143004415

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11188066) is (2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCCCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2.
What is the InChIKey of (2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is YOZPZRRDUOEUDL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20ClF3O3/c1-4-5-6-17(2,3)12-9-14-10(8-13(12)19)7-11(16(23)24)15(25-14)18(20,21)22/h7-9,15H,4-6H2,1-3H3,(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 376.80 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11188066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).