1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate

C15H15ClF3NO10 — CID 144889964

IUPAC1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate
SMILESCC(ON)OC(=O)C1=Cc2c(cc(C(O)(O)O)c(Cl)c2C(O)(O)O)OC1C(F)(F)F
InChIInChI=1S/C15H15ClF3NO10/c1-4(30-20)28-12(21)6-2-5-8(29-11(6)13(17,18)19)3-7(14(22,23)24)10(16)9(5)15(25,26)27/h2-4,11,22-27H,20H2,1H3
InChIKeyHIUKIHARXCVULT-UHFFFAOYSA-N
MW461.73 g/mol
LogP-1.00
Rot. Bonds5

About 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate

1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate (PubChem CID 144889964) has the molecular formula C15H15ClF3NO10 and a molecular weight of 461.73 g/mol. Its IUPAC name is 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate
PubChem CID144889964
Molecular FormulaC15H15ClF3NO10
Molecular Weight461.73 g/mol
Exact Mass461.03
IUPAC Name1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate
SMILESCC(ON)OC(=O)C1=Cc2c(cc(C(O)(O)O)c(Cl)c2C(O)(O)O)OC1C(F)(F)F
InChIInChI=1S/C15H15ClF3NO10/c1-4(30-20)28-12(21)6-2-5-8(29-11(6)13(17,18)19)3-7(14(22,23)24)10(16)9(5)15(25,26)27/h2-4,11,22-27H,20H2,1H3
InChIKeyHIUKIHARXCVULT-UHFFFAOYSA-N
XLogP-1.00
TPSA192.16 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500461.73
LogP ≤ 5-1.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid
CID 144889975
aminooxymethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889764
1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
CID 144890069
1-(1,3-dinitrooxypropan-2-yloxycarbonyloxy)ethyl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182270
1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889896
1,3-dinitrooxypropan-2-yl 6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699611
(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159483702
1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182140
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154467529
ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934464
1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699603

Frequently Asked Questions

What is the IUPAC name of 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate (CID 144889964) is 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate is CC(ON)OC(=O)C1=Cc2c(cc(C(O)(O)O)c(Cl)c2C(O)(O)O)OC1C(F)(F)F.
What is the InChIKey of 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate?
The InChIKey is HIUKIHARXCVULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO10/c1-4(30-20)28-12(21)6-2-5-8(29-11(6)13(17,18)19)3-7(14(22,23)24)10(16)9(5)15(25,26)27/h2-4,11,22-27H,20H2,1H3.
What are the key properties of 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate?
1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate has a molecular weight of 461.73 g/mol, XLogP of -1.00, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 144889964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).