5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C18H17BrClF — CID 114857930

IUPAC5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESFc1cc(Cl)ccc1CC1CCCc2ccccc2C1Br
InChIInChI=1S/C18H17BrClF/c19-18-14(10-13-8-9-15(20)11-17(13)21)6-3-5-12-4-1-2-7-16(12)18/h1-2,4,7-9,11,14,18H,3,5-6,10H2
InChIKeyOFCHLWAVRPDLTJ-UHFFFAOYSA-N
MW367.69 g/mol
LogP6.11
Rot. Bonds2

About 5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 114857930) has the molecular formula C18H17BrClF and a molecular weight of 367.69 g/mol. Its IUPAC name is 5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID114857930
Molecular FormulaC18H17BrClF
Molecular Weight367.69 g/mol
Exact Mass366.02
IUPAC Name5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESFc1cc(Cl)ccc1CC1CCCc2ccccc2C1Br
InChIInChI=1S/C18H17BrClF/c19-18-14(10-13-8-9-15(20)11-17(13)21)6-3-5-12-4-1-2-7-16(12)18/h1-2,4,7-9,11,14,18H,3,5-6,10H2
InChIKeyOFCHLWAVRPDLTJ-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.69
LogP ≤ 56.11
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-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 114857930) is 5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is Fc1cc(Cl)ccc1CC1CCCc2ccccc2C1Br.
What is the InChIKey of 5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is OFCHLWAVRPDLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF/c19-18-14(10-13-8-9-15(20)11-17(13)21)6-3-5-12-4-1-2-7-16(12)18/h1-2,4,7-9,11,14,18H,3,5-6,10H2.
What are the key properties of 5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 367.69 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 114857930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).