8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H12F4O3 — CID 150577967

IUPAC8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccc(-c2cccc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1F
InChIInChI=1S/C18H12F4O3/c1-9-5-6-10(8-14(9)19)12-4-2-3-11-7-13(17(23)24)16(18(20,21)22)25-15(11)12/h2-8,16H,1H3,(H,23,24)
InChIKeyINFKVAZIADTDII-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.59
Rot. Bonds2

About 8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 150577967) has the molecular formula C18H12F4O3 and a molecular weight of 352.28 g/mol. Its IUPAC name is 8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID150577967
Molecular FormulaC18H12F4O3
Molecular Weight352.28 g/mol
Exact Mass352.07
IUPAC Name8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccc(-c2cccc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1F
InChIInChI=1S/C18H12F4O3/c1-9-5-6-10(8-14(9)19)12-4-2-3-11-7-13(17(23)24)16(18(20,21)22)25-15(11)12/h2-8,16H,1H3,(H,23,24)
InChIKeyINFKVAZIADTDII-UHFFFAOYSA-N
XLogP4.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159223038
6-chloro-8-(4-hydroxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11257238
2-(2-fluoropropan-2-yl)-7,8-dimethyl-2H-chromene-3-carboxylic acid
CID 143004395
8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934502
6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 174366672
(2R)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;(1S)-1-phenylethanamine
CID 86599469
2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159544481
(2R)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934510
6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 161345835
6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11257991
6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 150577967) is 8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1ccc(-c2cccc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1F.
What is the InChIKey of 8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is INFKVAZIADTDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4O3/c1-9-5-6-10(8-14(9)19)12-4-2-3-11-7-13(17(23)24)16(18(20,21)22)25-15(11)12/h2-8,16H,1H3,(H,23,24).
What are the key properties of 8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 352.28 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 150577967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).