11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

C14H11BrF4 — CID 90482674

IUPAC11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESC=C(C)C1(Br)C2CCC1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C14H11BrF4/c1-5(2)14(15)6-3-4-7(14)9-8(6)10(16)12(18)13(19)11(9)17/h6-7H,1,3-4H2,2H3
InChIKeyIDSMPKFHDMXGJE-UHFFFAOYSA-N
MW335.14 g/mol
LogP4.93
Rot. Bonds1

About 11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 90482674) has the molecular formula C14H11BrF4 and a molecular weight of 335.14 g/mol. Its IUPAC name is 11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID90482674
Molecular FormulaC14H11BrF4
Molecular Weight335.14 g/mol
Exact Mass334.00
IUPAC Name11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESC=C(C)C1(Br)C2CCC1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C14H11BrF4/c1-5(2)14(15)6-3-4-7(14)9-8(6)10(16)12(18)13(19)11(9)17/h6-7H,1,3-4H2,2H3
InChIKeyIDSMPKFHDMXGJE-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of 11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 90482674) is 11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for 11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for 11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is C=C(C)C1(Br)C2CCC1c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is IDSMPKFHDMXGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF4/c1-5(2)14(15)6-3-4-7(14)9-8(6)10(16)12(18)13(19)11(9)17/h6-7H,1,3-4H2,2H3.
What are the key properties of 11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 335.14 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 90482674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).