3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione

C12H9BrF3NO4 — CID 58736056

IUPAC3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(N[C@@H](c2cc(Br)co2)C(F)(F)F)c(=O)c1=O
InChIInChI=1S/C12H9BrF3NO4/c1-2-20-10-7(8(18)9(10)19)17-11(12(14,15)16)6-3-5(13)4-21-6/h3-4,11,17H,2H2,1H3/t11-/m0/s1
InChIKeyKDPAJOZJOLEGOT-NSHDSACASA-N
MW368.11 g/mol
LogP2.75
Rot. Bonds5

About 3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione

3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 58736056) has the molecular formula C12H9BrF3NO4 and a molecular weight of 368.11 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione
PubChem CID58736056
Molecular FormulaC12H9BrF3NO4
Molecular Weight368.11 g/mol
Exact Mass366.97
IUPAC Name3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(N[C@@H](c2cc(Br)co2)C(F)(F)F)c(=O)c1=O
InChIInChI=1S/C12H9BrF3NO4/c1-2-20-10-7(8(18)9(10)19)17-11(12(14,15)16)6-3-5(13)4-21-6/h3-4,11,17H,2H2,1H3/t11-/m0/s1
InChIKeyKDPAJOZJOLEGOT-NSHDSACASA-N
XLogP2.75
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.11
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione (CID 58736056) is 3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(N[C@@H](c2cc(Br)co2)C(F)(F)F)c(=O)c1=O.
What is the InChIKey of 3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione?
The InChIKey is KDPAJOZJOLEGOT-NSHDSACASA-N. The full InChI is InChI=1S/C12H9BrF3NO4/c1-2-20-10-7(8(18)9(10)19)17-11(12(14,15)16)6-3-5(13)4-21-6/h3-4,11,17H,2H2,1H3/t11-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione?
3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 368.11 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58736056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).