1-bromo-3-(4-propan-2-ylphenyl)cycloheptane

C16H23Br — CID 64506515

IUPAC1-bromo-3-(4-propan-2-ylphenyl)cycloheptane
SMILESCC(C)c1ccc(C2CCCCC(Br)C2)cc1
InChIInChI=1S/C16H23Br/c1-12(2)13-7-9-14(10-8-13)15-5-3-4-6-16(17)11-15/h7-10,12,15-16H,3-6,11H2,1-2H3
InChIKeyKTBDXGSBYUIWSV-UHFFFAOYSA-N
MW295.26 g/mol
LogP5.62
Rot. Bonds2

About 1-bromo-3-(4-propan-2-ylphenyl)cycloheptane

1-bromo-3-(4-propan-2-ylphenyl)cycloheptane (PubChem CID 64506515) has the molecular formula C16H23Br and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-bromo-3-(4-propan-2-ylphenyl)cycloheptane.

Molecular Properties

Compound Name1-bromo-3-(4-propan-2-ylphenyl)cycloheptane
PubChem CID64506515
Molecular FormulaC16H23Br
Molecular Weight295.26 g/mol
Exact Mass294.10
IUPAC Name1-bromo-3-(4-propan-2-ylphenyl)cycloheptane
SMILESCC(C)c1ccc(C2CCCCC(Br)C2)cc1
InChIInChI=1S/C16H23Br/c1-12(2)13-7-9-14(10-8-13)15-5-3-4-6-16(17)11-15/h7-10,12,15-16H,3-6,11H2,1-2H3
InChIKeyKTBDXGSBYUIWSV-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.26
LogP ≤ 55.62
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

1-(3-bromocyclopentyl)-4-propan-2-ylbenzene
CID 64507146
1-tert-butyl-4-[3-(4-propan-2-ylphenyl)cyclopentyl]benzene
CID 58371806
3-(4-propan-2-ylphenyl)piperidine
CID 58015975
1-bromo-3-(4-propoxyphenyl)cycloheptane
CID 64507843
1-(3-bromocyclohexyl)-4-propylbenzene
CID 64506484
[4-(1-methoxyethyl)phenyl]cycloheptane
CID 143858990
N-(4-cyclohexylphenyl)-4-methyl-N-(4-propan-2-ylphenyl)aniline
CID 58383017
1-bromo-3-(3-methylphenyl)cycloheptane
CID 64509415
1-propan-2-yl-3-(4-propan-2-ylphenyl)piperidine
CID 118284645
3-(4-propan-2-ylphenyl)thiolane
CID 168806701
1-(4-cyclohexylphenyl)-N-methylethanamine
CID 43484988
2-[3-(4-propan-2-ylphenyl)cyclopentyl]acetic acid
CID 82295362

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-propan-2-ylphenyl)cycloheptane?
The IUPAC name of 1-bromo-3-(4-propan-2-ylphenyl)cycloheptane (CID 64506515) is 1-bromo-3-(4-propan-2-ylphenyl)cycloheptane.
What is the SMILES notation for 1-bromo-3-(4-propan-2-ylphenyl)cycloheptane?
The canonical SMILES for 1-bromo-3-(4-propan-2-ylphenyl)cycloheptane is CC(C)c1ccc(C2CCCCC(Br)C2)cc1.
What is the InChIKey of 1-bromo-3-(4-propan-2-ylphenyl)cycloheptane?
The InChIKey is KTBDXGSBYUIWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br/c1-12(2)13-7-9-14(10-8-13)15-5-3-4-6-16(17)11-15/h7-10,12,15-16H,3-6,11H2,1-2H3.
What are the key properties of 1-bromo-3-(4-propan-2-ylphenyl)cycloheptane?
1-bromo-3-(4-propan-2-ylphenyl)cycloheptane has a molecular weight of 295.26 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-propan-2-ylphenyl)cycloheptane is sourced from PubChem (CID 64506515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).