4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H14F6O5 — CID 91105278

IUPAC4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO)C1=Cc2cc(OC(F)(F)F)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C16H14F6O5/c17-15(18,19)13-11(14(24)25-6-2-1-5-23)8-9-7-10(27-16(20,21)22)3-4-12(9)26-13/h3-4,7-8,13,23H,1-2,5-6H2/t13-/m0/s1
InChIKeyCIKYCAWRPDUSRU-ZDUSSCGKSA-N
MW400.27 g/mol
LogP3.61
Rot. Bonds6

About 4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 91105278) has the molecular formula C16H14F6O5 and a molecular weight of 400.27 g/mol. Its IUPAC name is 4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID91105278
Molecular FormulaC16H14F6O5
Molecular Weight400.27 g/mol
Exact Mass400.07
IUPAC Name4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO)C1=Cc2cc(OC(F)(F)F)ccc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C16H14F6O5/c17-15(18,19)13-11(14(24)25-6-2-1-5-23)8-9-7-10(27-16(20,21)22)3-4-12(9)26-13/h3-4,7-8,13,23H,1-2,5-6H2/t13-/m0/s1
InChIKeyCIKYCAWRPDUSRU-ZDUSSCGKSA-N
XLogP3.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 73026699
4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 72991635
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 142947334
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54486081
4-nitrosooxybutoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248654
ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 137412830
2-(4-nitrooxybutanoyloxy)ethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182149
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699544
6-sulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 138479110

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 91105278) is 4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCCCCO)C1=Cc2cc(OC(F)(F)F)ccc2O[C@@H]1C(F)(F)F.
What is the InChIKey of 4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is CIKYCAWRPDUSRU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14F6O5/c17-15(18,19)13-11(14(24)25-6-2-1-5-23)8-9-7-10(27-16(20,21)22)3-4-12(9)26-13/h3-4,7-8,13,23H,1-2,5-6H2/t13-/m0/s1.
What are the key properties of 4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 91105278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).