[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone

C21H17F4NO3 — CID 139445471

IUPAC[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1=C(c2ccc(F)cc2)c2cc(OC(F)(F)F)ccc2OC1)N1CCCC1
InChIInChI=1S/C21H17F4NO3/c22-14-5-3-13(4-6-14)19-16-11-15(29-21(23,24)25)7-8-18(16)28-12-17(19)20(27)26-9-1-2-10-26/h3-8,11H,1-2,9-10,12H2
InChIKeyPHHGLMFWAUQLDX-UHFFFAOYSA-N
MW407.36 g/mol
LogP4.54
Rot. Bonds3

About [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone

[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 139445471) has the molecular formula C21H17F4NO3 and a molecular weight of 407.36 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID139445471
Molecular FormulaC21H17F4NO3
Molecular Weight407.36 g/mol
Exact Mass407.11
IUPAC Name[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1=C(c2ccc(F)cc2)c2cc(OC(F)(F)F)ccc2OC1)N1CCCC1
InChIInChI=1S/C21H17F4NO3/c22-14-5-3-13(4-6-14)19-16-11-15(29-21(23,24)25)7-8-18(16)28-12-17(19)20(27)26-9-1-2-10-26/h3-8,11H,1-2,9-10,12H2
InChIKeyPHHGLMFWAUQLDX-UHFFFAOYSA-N
XLogP4.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone (CID 139445471) is [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone is O=C(C1=C(c2ccc(F)cc2)c2cc(OC(F)(F)F)ccc2OC1)N1CCCC1.
What is the InChIKey of [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PHHGLMFWAUQLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO3/c22-14-5-3-13(4-6-14)19-16-11-15(29-21(23,24)25)7-8-18(16)28-12-17(19)20(27)26-9-1-2-10-26/h3-8,11H,1-2,9-10,12H2.
What are the key properties of [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 407.36 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 139445471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).