2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid

C18H13F3O3 — CID 142774329

IUPAC2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCc1cccc(C2(C(F)(F)F)Oc3ccccc3C=C2C(=O)O)c1
InChIInChI=1S/C18H13F3O3/c1-11-5-4-7-13(9-11)17(18(19,20)21)14(16(22)23)10-12-6-2-3-8-15(12)24-17/h2-10H,1H3,(H,22,23)
InChIKeyJFXYPPKQYSYTDU-UHFFFAOYSA-N
MW334.29 g/mol
LogP4.31
Rot. Bonds2

About 2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid

2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 142774329) has the molecular formula C18H13F3O3 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID142774329
Molecular FormulaC18H13F3O3
Molecular Weight334.29 g/mol
Exact Mass334.08
IUPAC Name2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCc1cccc(C2(C(F)(F)F)Oc3ccccc3C=C2C(=O)O)c1
InChIInChI=1S/C18H13F3O3/c1-11-5-4-7-13(9-11)17(18(19,20)21)14(16(22)23)10-12-6-2-3-8-15(12)24-17/h2-10H,1H3,(H,22,23)
InChIKeyJFXYPPKQYSYTDU-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-hydroxyphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774321
2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774341
2-phenyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098076
2-(methylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774364
2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098191
2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774332
2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 174486877
2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 174402227
2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098044
(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 99992703
2-(3-chlorophenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774384
2-(2-methoxyphenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774404

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 142774329) is 2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid is Cc1cccc(C2(C(F)(F)F)Oc3ccccc3C=C2C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is JFXYPPKQYSYTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O3/c1-11-5-4-7-13(9-11)17(18(19,20)21)14(16(22)23)10-12-6-2-3-8-15(12)24-17/h2-10H,1H3,(H,22,23).
What are the key properties of 2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 334.29 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 142774329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).