5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

C14H17BrF2 — CID 79731863

IUPAC5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCc1c(F)cc(F)c2c1C(Br)CC(C)(C)CC2
InChIInChI=1S/C14H17BrF2/c1-8-11(16)6-12(17)9-4-5-14(2,3)7-10(15)13(8)9/h6,10H,4-5,7H2,1-3H3
InChIKeyTWGFCEAYHSPHLW-UHFFFAOYSA-N
MW303.19 g/mol
LogP5.07
Rot. Bonds

About 5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene

5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (PubChem CID 79731863) has the molecular formula C14H17BrF2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.

Molecular Properties

Compound Name5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
PubChem CID79731863
Molecular FormulaC14H17BrF2
Molecular Weight303.19 g/mol
Exact Mass302.05
IUPAC Name5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene
SMILESCc1c(F)cc(F)c2c1C(Br)CC(C)(C)CC2
InChIInChI=1S/C14H17BrF2/c1-8-11(16)6-12(17)9-4-5-14(2,3)7-10(15)13(8)9/h6,10H,4-5,7H2,1-3H3
InChIKeyTWGFCEAYHSPHLW-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.19
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The IUPAC name of 5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene (CID 79731863) is 5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene.
What is the SMILES notation for 5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The canonical SMILES for 5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is Cc1c(F)cc(F)c2c1C(Br)CC(C)(C)CC2.
What is the InChIKey of 5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
The InChIKey is TWGFCEAYHSPHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2/c1-8-11(16)6-12(17)9-4-5-14(2,3)7-10(15)13(8)9/h6,10H,4-5,7H2,1-3H3.
What are the key properties of 5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene?
5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene has a molecular weight of 303.19 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-difluoro-4,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulene is sourced from PubChem (CID 79731863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).