5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C12H13BrF2 — CID 79731991

IUPAC5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCc1c(F)cc(F)c2c1C(Br)CCCC2
InChIInChI=1S/C12H13BrF2/c1-7-10(14)6-11(15)8-4-2-3-5-9(13)12(7)8/h6,9H,2-5H2,1H3
InChIKeyNLNAPWAYXIVCMR-UHFFFAOYSA-N
MW275.14 g/mol
LogP4.44
Rot. Bonds

About 5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 79731991) has the molecular formula C12H13BrF2 and a molecular weight of 275.14 g/mol. Its IUPAC name is 5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID79731991
Molecular FormulaC12H13BrF2
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCc1c(F)cc(F)c2c1C(Br)CCCC2
InChIInChI=1S/C12H13BrF2/c1-7-10(14)6-11(15)8-4-2-3-5-9(13)12(7)8/h6,9H,2-5H2,1H3
InChIKeyNLNAPWAYXIVCMR-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 54.44
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-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 79731991) is 5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is Cc1c(F)cc(F)c2c1C(Br)CCCC2.
What is the InChIKey of 5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is NLNAPWAYXIVCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2/c1-7-10(14)6-11(15)8-4-2-3-5-9(13)12(7)8/h6,9H,2-5H2,1H3.
What are the key properties of 5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-bromo-1,3-difluoro-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 275.14 g/mol, XLogP of 4.44, 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-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 79731991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).