(4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone

C12H10BrF4NO — CID 88525554

IUPAC(4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone
SMILESCCNC1CC1C(=O)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C12H10BrF4NO/c1-2-18-5-3-4(5)12(19)6-8(14)10(16)7(13)11(17)9(6)15/h4-5,18H,2-3H2,1H3
InChIKeyJREVNZBXOJEUDE-UHFFFAOYSA-N
MW340.11 g/mol
LogP3.19
Rot. Bonds4

About (4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone

(4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone (PubChem CID 88525554) has the molecular formula C12H10BrF4NO and a molecular weight of 340.11 g/mol. Its IUPAC name is (4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone.

Molecular Properties

Compound Name(4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone
PubChem CID88525554
Molecular FormulaC12H10BrF4NO
Molecular Weight340.11 g/mol
Exact Mass338.99
IUPAC Name(4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone
SMILESCCNC1CC1C(=O)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C12H10BrF4NO/c1-2-18-5-3-4(5)12(19)6-8(14)10(16)7(13)11(17)9(6)15/h4-5,18H,2-3H2,1H3
InChIKeyJREVNZBXOJEUDE-UHFFFAOYSA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone?
The IUPAC name of (4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone (CID 88525554) is (4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone.
What is the SMILES notation for (4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone?
The canonical SMILES for (4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone is CCNC1CC1C(=O)c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of (4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone?
The InChIKey is JREVNZBXOJEUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF4NO/c1-2-18-5-3-4(5)12(19)6-8(14)10(16)7(13)11(17)9(6)15/h4-5,18H,2-3H2,1H3.
What are the key properties of (4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone?
(4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone has a molecular weight of 340.11 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,3,5,6-tetrafluorophenyl)-[2-(ethylamino)cyclopropyl]methanone is sourced from PubChem (CID 88525554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).