4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine

C16H15BrFN — CID 57040405

IUPAC4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine
SMILES[H]/N=C1\C=C2C=CCCC2C(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C16H15BrFN/c17-15-8-11(5-6-16(15)18)14-9-12(19)7-10-3-1-2-4-13(10)14/h1,3,5-8,13-14,19H,2,4,9H2/b19-12+
InChIKeyVNRPTGAAJWTDLB-XDHOZWIPSA-N
MW320.20 g/mol
LogP4.99
Rot. Bonds1

About 4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine

4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine (PubChem CID 57040405) has the molecular formula C16H15BrFN and a molecular weight of 320.20 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine
PubChem CID57040405
Molecular FormulaC16H15BrFN
Molecular Weight320.20 g/mol
Exact Mass319.04
IUPAC Name4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine
SMILES[H]/N=C1\C=C2C=CCCC2C(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C16H15BrFN/c17-15-8-11(5-6-16(15)18)14-9-12(19)7-10-3-1-2-4-13(10)14/h1,3,5-8,13-14,19H,2,4,9H2/b19-12+
InChIKeyVNRPTGAAJWTDLB-XDHOZWIPSA-N
XLogP4.99
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine (CID 57040405) is 4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine is [H]/N=C1\C=C2C=CCCC2C(c2ccc(F)c(Br)c2)C1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine?
The InChIKey is VNRPTGAAJWTDLB-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H15BrFN/c17-15-8-11(5-6-16(15)18)14-9-12(19)7-10-3-1-2-4-13(10)14/h1,3,5-8,13-14,19H,2,4,9H2/b19-12+.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine?
4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine has a molecular weight of 320.20 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-imine is sourced from PubChem (CID 57040405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).