(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid

C14H13F3O5 — CID 99992703

IUPAC(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCOCCO[C@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O
InChIInChI=1S/C14H13F3O5/c1-20-6-7-21-13(14(15,16)17)10(12(18)19)8-9-4-2-3-5-11(9)22-13/h2-5,8H,6-7H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyZZATXFCDROFZTC-ZDUSSCGKSA-N
MW318.25 g/mol
LogP2.47
Rot. Bonds5

About (2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid

(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 99992703) has the molecular formula C14H13F3O5 and a molecular weight of 318.25 g/mol. Its IUPAC name is (2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID99992703
Molecular FormulaC14H13F3O5
Molecular Weight318.25 g/mol
Exact Mass318.07
IUPAC Name(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCOCCO[C@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O
InChIInChI=1S/C14H13F3O5/c1-20-6-7-21-13(14(15,16)17)10(12(18)19)8-9-4-2-3-5-11(9)22-13/h2-5,8H,6-7H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyZZATXFCDROFZTC-ZDUSSCGKSA-N
XLogP2.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanyloxy-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098191
2-(2-methoxyphenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774404
2-(3-chlorophenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774384
2-(methylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774364
2-(2,2-dimethylpropylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141098044
2-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 154448945
2-(1,2,2-trifluoroethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 174486877
2-(3-methylbutylamino)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 141097825
2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774341
2-(3-methylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774329
2-(2-chlorophenoxy)-2,7-bis(trifluoromethyl)chromene-3-carboxylic acid
CID 150310934
2-[(2-oxo-1-pyridinyl)methyl]-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 151952299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of (2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 99992703) is (2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for (2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid is COCCO[C@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O.
What is the InChIKey of (2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is ZZATXFCDROFZTC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13F3O5/c1-20-6-7-21-13(14(15,16)17)10(12(18)19)8-9-4-2-3-5-11(9)22-13/h2-5,8H,6-7H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid?
(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 99992703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).