1-bromo-2-phenylcycloheptane

C13H17Br — CID 63510810

IUPAC1-bromo-2-phenylcycloheptane
SMILESBrC1CCCCCC1c1ccccc1
InChIInChI=1S/C13H17Br/c14-13-10-6-2-5-9-12(13)11-7-3-1-4-8-11/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChIKeyXUNXLELWRGYROD-UHFFFAOYSA-N
MW253.18 g/mol
LogP4.50
Rot. Bonds1

About 1-bromo-2-phenylcycloheptane

1-bromo-2-phenylcycloheptane (PubChem CID 63510810) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-bromo-2-phenylcycloheptane.

Molecular Properties

Compound Name1-bromo-2-phenylcycloheptane
PubChem CID63510810
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name1-bromo-2-phenylcycloheptane
SMILESBrC1CCCCCC1c1ccccc1
InChIInChI=1S/C13H17Br/c14-13-10-6-2-5-9-12(13)11-7-3-1-4-8-11/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChIKeyXUNXLELWRGYROD-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.50
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

(2-bromocyclohexyl)benzene;propanal
CID 174523163
2-(2-bromocycloheptyl)naphthalene
CID 55196903
1-bromo-2-(3-propylphenyl)cycloheptane
CID 116545541
2-(2-bromocyclopentyl)naphthalene
CID 63512142
trans-(1S,2R)-2-phenylcyclohexan-1-amine;hydrochloride
CID 21128019
2-phenylcycloheptane-1-carbonitrile
CID 82241213
[2-(1-bromo-2-methylpropyl)cyclohexyl]benzene
CID 105403875
CID 159076923
CID 159076923
2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide
CID 91549190
[(1R,2R)-2-(chloromethyl)cyclohexyl]benzene
CID 130762341
N,N-dimethyl-2-phenylcyclohexan-1-amine
CID 14946175
trifluoro-(2-phenylcyclohexyl)boranuide
CID 102399053

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-phenylcycloheptane?
The IUPAC name of 1-bromo-2-phenylcycloheptane (CID 63510810) is 1-bromo-2-phenylcycloheptane.
What is the SMILES notation for 1-bromo-2-phenylcycloheptane?
The canonical SMILES for 1-bromo-2-phenylcycloheptane is BrC1CCCCCC1c1ccccc1.
What is the InChIKey of 1-bromo-2-phenylcycloheptane?
The InChIKey is XUNXLELWRGYROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br/c14-13-10-6-2-5-9-12(13)11-7-3-1-4-8-11/h1,3-4,7-8,12-13H,2,5-6,9-10H2.
What are the key properties of 1-bromo-2-phenylcycloheptane?
1-bromo-2-phenylcycloheptane has a molecular weight of 253.18 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-phenylcycloheptane is sourced from PubChem (CID 63510810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).