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

C18H17Cl2F — CID 63460777

IUPAC5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESFc1ccc(CC2CCCc3ccccc3C2Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2F/c19-17-11-15(21)9-8-13(17)10-14-6-3-5-12-4-1-2-7-16(12)18(14)20/h1-2,4,7-9,11,14,18H,3,5-6,10H2
InChIKeyQMGINFCGCCWSJB-UHFFFAOYSA-N
MW323.24 g/mol
LogP5.95
Rot. Bonds2

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

5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63460777) has the molecular formula C18H17Cl2F and a molecular weight of 323.24 g/mol. Its IUPAC name is 5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63460777
Molecular FormulaC18H17Cl2F
Molecular Weight323.24 g/mol
Exact Mass322.07
IUPAC Name5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESFc1ccc(CC2CCCc3ccccc3C2Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2F/c19-17-11-15(21)9-8-13(17)10-14-6-3-5-12-4-1-2-7-16(12)18(14)20/h1-2,4,7-9,11,14,18H,3,5-6,10H2
InChIKeyQMGINFCGCCWSJB-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.24
LogP ≤ 55.95
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-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63460777) is 5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is Fc1ccc(CC2CCCc3ccccc3C2Cl)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is QMGINFCGCCWSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F/c19-17-11-15(21)9-8-13(17)10-14-6-3-5-12-4-1-2-7-16(12)18(14)20/h1-2,4,7-9,11,14,18H,3,5-6,10H2.
What are the key properties of 5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 323.24 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(2-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63460777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).