1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea

C11H10BrF3N2O2 — CID 177368907

IUPAC1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@@H]1COc2cc(Br)ccc21
InChIInChI=1S/C11H10BrF3N2O2/c12-6-1-2-7-8(4-19-9(7)3-6)17-10(18)16-5-11(13,14)15/h1-3,8H,4-5H2,(H2,16,17,18)/t8-/m1/s1
InChIKeyPBTAACGZXUGVET-MRVPVSSYSA-N
MW339.11 g/mol
LogP2.74
Rot. Bonds2

About 1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 177368907) has the molecular formula C11H10BrF3N2O2 and a molecular weight of 339.11 g/mol. Its IUPAC name is 1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID177368907
Molecular FormulaC11H10BrF3N2O2
Molecular Weight339.11 g/mol
Exact Mass337.99
IUPAC Name1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@@H]1COc2cc(Br)ccc21
InChIInChI=1S/C11H10BrF3N2O2/c12-6-1-2-7-8(4-19-9(7)3-6)17-10(18)16-5-11(13,14)15/h1-3,8H,4-5H2,(H2,16,17,18)/t8-/m1/s1
InChIKeyPBTAACGZXUGVET-MRVPVSSYSA-N
XLogP2.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.11
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 177368907) is 1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)N[C@@H]1COc2cc(Br)ccc21.
What is the InChIKey of 1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PBTAACGZXUGVET-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O2/c12-6-1-2-7-8(4-19-9(7)3-6)17-10(18)16-5-11(13,14)15/h1-3,8H,4-5H2,(H2,16,17,18)/t8-/m1/s1.
What are the key properties of 1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 339.11 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 177368907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).