7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid

C17H19F3O3 — CID 142848547

IUPAC7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid
SMILESCC(F)C(F)(F)C1Oc2cc(C(C)(C)C)ccc2C=C1C(=O)O
InChIInChI=1S/C17H19F3O3/c1-9(18)17(19,20)14-12(15(21)22)7-10-5-6-11(16(2,3)4)8-13(10)23-14/h5-9,14H,1-4H3,(H,21,22)
InChIKeyJIALAIHISQABGK-UHFFFAOYSA-N
MW328.33 g/mol
LogP4.21
Rot. Bonds3

About 7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid

7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid (PubChem CID 142848547) has the molecular formula C17H19F3O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid
PubChem CID142848547
Molecular FormulaC17H19F3O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid
SMILESCC(F)C(F)(F)C1Oc2cc(C(C)(C)C)ccc2C=C1C(=O)O
InChIInChI=1S/C17H19F3O3/c1-9(18)17(19,20)14-12(15(21)22)7-10-5-6-11(16(2,3)4)8-13(10)23-14/h5-9,14H,1-4H3,(H,21,22)
InChIKeyJIALAIHISQABGK-UHFFFAOYSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-tert-butyl-2-(1,2-difluoro-1-phosphanylethyl)-2H-chromene-3-carboxylic acid
CID 142174450
7-(1-phenylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934997
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707
7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934706
7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934939
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320
6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 138479110

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid (CID 142848547) is 7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid is CC(F)C(F)(F)C1Oc2cc(C(C)(C)C)ccc2C=C1C(=O)O.
What is the InChIKey of 7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid?
The InChIKey is JIALAIHISQABGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O3/c1-9(18)17(19,20)14-12(15(21)22)7-10-5-6-11(16(2,3)4)8-13(10)23-14/h5-9,14H,1-4H3,(H,21,22).
What are the key properties of 7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid?
7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(1,1,2-trifluoropropyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 142848547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).