[(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate

C14H12F5NO5 — CID 70856877

IUPAC[(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate
SMILESCCOC(=O)N[C@H]1COc2c(F)cc(F)cc2C1OC(=O)C(F)(F)F
InChIInChI=1S/C14H12F5NO5/c1-2-23-13(22)20-9-5-24-10-7(3-6(15)4-8(10)16)11(9)25-12(21)14(17,18)19/h3-4,9,11H,2,5H2,1H3,(H,20,22)/t9-,11?/m0/s1
InChIKeyUUQPMBMABFJFID-FTNKSUMCSA-N
MW369.24 g/mol
LogP2.62
Rot. Bonds3

About [(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate

[(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate (PubChem CID 70856877) has the molecular formula C14H12F5NO5 and a molecular weight of 369.24 g/mol. Its IUPAC name is [(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate
PubChem CID70856877
Molecular FormulaC14H12F5NO5
Molecular Weight369.24 g/mol
Exact Mass369.06
IUPAC Name[(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate
SMILESCCOC(=O)N[C@H]1COc2c(F)cc(F)cc2C1OC(=O)C(F)(F)F
InChIInChI=1S/C14H12F5NO5/c1-2-23-13(22)20-9-5-24-10-7(3-6(15)4-8(10)16)11(9)25-12(21)14(17,18)19/h3-4,9,11H,2,5H2,1H3,(H,20,22)/t9-,11?/m0/s1
InChIKeyUUQPMBMABFJFID-FTNKSUMCSA-N
XLogP2.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate (CID 70856877) is [(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate is CCOC(=O)N[C@H]1COc2c(F)cc(F)cc2C1OC(=O)C(F)(F)F.
What is the InChIKey of [(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is UUQPMBMABFJFID-FTNKSUMCSA-N. The full InChI is InChI=1S/C14H12F5NO5/c1-2-23-13(22)20-9-5-24-10-7(3-6(15)4-8(10)16)11(9)25-12(21)14(17,18)19/h3-4,9,11H,2,5H2,1H3,(H,20,22)/t9-,11?/m0/s1.
What are the key properties of [(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate?
[(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 369.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(ethoxycarbonylamino)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70856877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).