(1S,8R)-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 95565019

IUPAC(1S,8R)-11-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)[C@@H]2CC[C@H]1c1c(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/t6-,7+,14?
InChIKeyIDSMPKFHDMXGJE-IOETWPSPSA-N
MW335.14 g/mol
LogP4.93
Rot. Bonds1

About (1S,8R)-11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

(1S,8R)-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 95565019) has the molecular formula C14H11BrF4 and a molecular weight of 335.14 g/mol. Its IUPAC name is (1S,8R)-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 Name(1S,8R)-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 CID95565019
Molecular FormulaC14H11BrF4
Molecular Weight335.14 g/mol
Exact Mass334.00
IUPAC Name(1S,8R)-11-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)[C@@H]2CC[C@H]1c1c(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/t6-,7+,14?
InChIKeyIDSMPKFHDMXGJE-IOETWPSPSA-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'}

Analyze (1S,8R)-11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,8R,9S,11R)-11-bromo-9-fluorotricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134934603
11-Bromo-9-fluorotricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 73827136
2-bromo-3,3,4-trifluoro-2-(4-propylcyclohexyl)-1H-indene
CID 58805634
2,7-Dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene
CID 143125257
9-bromo-1,2,3,4,5,6,7,8-octafluoro-9H-fluorene
CID 172727430
2-bromo-1-ethyl-5-fluoro-2,3-dihydro-1H-indene
CID 177150169
2-bromo-5-fluoro-1-methyl-2,3-dihydro-1H-indene
CID 177150270
Benzonorbornene, 1,2,3,4-tetrafluoro-9-isopropylidene-
CID 142875
5,6,7,8-Tetrafluoro-1,2,3,4-tetrahydro-9-(2-propen-1-ylidene)-1,4-methanonaphthalene
CID 12885703
4,5-Difluoro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 21730675
3,4,5,6-Tetrafluorotricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 21730751
3,4,5,6-Tetrafluoro-11-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 21730764

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-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 (1S,8R)-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 95565019) is (1S,8R)-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 (1S,8R)-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 (1S,8R)-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)[C@@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of (1S,8R)-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-IOETWPSPSA-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/t6-,7+,14?.
What are the key properties of (1S,8R)-11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
(1S,8R)-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 (1S,8R)-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 95565019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).