[bromo-(4-phenylphenyl)methyl]cycloheptane

C20H23Br — CID 63438273

IUPAC[bromo-(4-phenylphenyl)methyl]cycloheptane
SMILESBrC(c1ccc(-c2ccccc2)cc1)C1CCCCCC1
InChIInChI=1S/C20H23Br/c21-20(18-10-4-1-2-5-11-18)19-14-12-17(13-15-19)16-8-6-3-7-9-16/h3,6-9,12-15,18,20H,1-2,4-5,10-11H2
InChIKeyMJTFOZJMEQMIIB-UHFFFAOYSA-N
MW343.31 g/mol
LogP6.76
Rot. Bonds3

About [bromo-(4-phenylphenyl)methyl]cycloheptane

[bromo-(4-phenylphenyl)methyl]cycloheptane (PubChem CID 63438273) has the molecular formula C20H23Br and a molecular weight of 343.31 g/mol. Its IUPAC name is [bromo-(4-phenylphenyl)methyl]cycloheptane.

Molecular Properties

Compound Name[bromo-(4-phenylphenyl)methyl]cycloheptane
PubChem CID63438273
Molecular FormulaC20H23Br
Molecular Weight343.31 g/mol
Exact Mass342.10
IUPAC Name[bromo-(4-phenylphenyl)methyl]cycloheptane
SMILESBrC(c1ccc(-c2ccccc2)cc1)C1CCCCCC1
InChIInChI=1S/C20H23Br/c21-20(18-10-4-1-2-5-11-18)19-14-12-17(13-15-19)16-8-6-3-7-9-16/h3,6-9,12-15,18,20H,1-2,4-5,10-11H2
InChIKeyMJTFOZJMEQMIIB-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[bromo-[4-[bromo(phenyl)methyl]cyclohexyl]methyl]benzene
CID 126511399
cyclopentyl-(4-phenylphenyl)methanamine
CID 43098534
1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene
CID 107002682
[bromo-(3,4-dichlorophenyl)methyl]cycloheptane
CID 63445197
1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene
CID 63440058
(R)-cyclohexyl-(3,5-diphenylphenyl)methanol
CID 102450158
N-[1-(4-phenylphenyl)ethyl]cyclopentanamine
CID 43078880
(2R)-2-cyclopentyl-2-phenyl-N-[(R)-phenyl-(4-phenylphenyl)methyl]acetamide
CID 40909844
1,1'-biphenyl;cycloheptane
CID 174877368
1,1'-biphenyl;(1-cyclohexyl-2-phosphanylethyl)phosphane
CID 174693827
[(1S)-1-cyclopentylethyl]benzene
CID 102346711
6-[bromo(cyclopentyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439571

Frequently Asked Questions

What is the IUPAC name of [bromo-(4-phenylphenyl)methyl]cycloheptane?
The IUPAC name of [bromo-(4-phenylphenyl)methyl]cycloheptane (CID 63438273) is [bromo-(4-phenylphenyl)methyl]cycloheptane.
What is the SMILES notation for [bromo-(4-phenylphenyl)methyl]cycloheptane?
The canonical SMILES for [bromo-(4-phenylphenyl)methyl]cycloheptane is BrC(c1ccc(-c2ccccc2)cc1)C1CCCCCC1.
What is the InChIKey of [bromo-(4-phenylphenyl)methyl]cycloheptane?
The InChIKey is MJTFOZJMEQMIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br/c21-20(18-10-4-1-2-5-11-18)19-14-12-17(13-15-19)16-8-6-3-7-9-16/h3,6-9,12-15,18,20H,1-2,4-5,10-11H2.
What are the key properties of [bromo-(4-phenylphenyl)methyl]cycloheptane?
[bromo-(4-phenylphenyl)methyl]cycloheptane has a molecular weight of 343.31 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(4-phenylphenyl)methyl]cycloheptane is sourced from PubChem (CID 63438273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).