1-bromo-3-(3-methylphenyl)cycloheptane

C14H19Br — CID 64509415

IUPAC1-bromo-3-(3-methylphenyl)cycloheptane
SMILESCc1cccc(C2CCCCC(Br)C2)c1
InChIInChI=1S/C14H19Br/c1-11-5-4-7-12(9-11)13-6-2-3-8-14(15)10-13/h4-5,7,9,13-14H,2-3,6,8,10H2,1H3
InChIKeyPBYPIYYGRRFKEE-UHFFFAOYSA-N
MW267.21 g/mol
LogP4.81
Rot. Bonds1

About 1-bromo-3-(3-methylphenyl)cycloheptane

1-bromo-3-(3-methylphenyl)cycloheptane (PubChem CID 64509415) has the molecular formula C14H19Br and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-bromo-3-(3-methylphenyl)cycloheptane.

Molecular Properties

Compound Name1-bromo-3-(3-methylphenyl)cycloheptane
PubChem CID64509415
Molecular FormulaC14H19Br
Molecular Weight267.21 g/mol
Exact Mass266.07
IUPAC Name1-bromo-3-(3-methylphenyl)cycloheptane
SMILESCc1cccc(C2CCCCC(Br)C2)c1
InChIInChI=1S/C14H19Br/c1-11-5-4-7-12(9-11)13-6-2-3-8-14(15)10-13/h4-5,7,9,13-14H,2-3,6,8,10H2,1H3
InChIKeyPBYPIYYGRRFKEE-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(3-methylphenyl)cycloheptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-3-(3-methylphenyl)cycloheptane
CID 64506624
1-(3-bromocyclohexyl)-2,4-dimethylbenzene
CID 64509176
N-[3-(3-methylphenyl)cyclobutyl]cyclopentanamine
CID 43632705
cyclohexylcyclohexane;1-cyclohexyl-3-methylbenzene;ethane;iodoethane
CID 123173892
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]cyclopentyl]benzene
CID 163917295
8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 90754912
1-bromo-3-(4-propan-2-ylphenyl)cycloheptane
CID 64506515
trans-(1R,3R)-3-(3-methylphenyl)cyclopentane-1-carboxylic acid
CID 95438610
2-[[3-(3-methylphenyl)cyclobutyl]amino]cyclohexan-1-ol
CID 62358842
trans-(1S,2R)-2-(3-methylphenyl)cyclohexan-1-ol
CID 36688903
(2S)-2-(3-methylphenyl)pyrrolidin-1-ium
CID 7022797
4-(3-methylphenyl)oxane-2-carbaldehyde
CID 175373869

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-methylphenyl)cycloheptane?
The IUPAC name of 1-bromo-3-(3-methylphenyl)cycloheptane (CID 64509415) is 1-bromo-3-(3-methylphenyl)cycloheptane.
What is the SMILES notation for 1-bromo-3-(3-methylphenyl)cycloheptane?
The canonical SMILES for 1-bromo-3-(3-methylphenyl)cycloheptane is Cc1cccc(C2CCCCC(Br)C2)c1.
What is the InChIKey of 1-bromo-3-(3-methylphenyl)cycloheptane?
The InChIKey is PBYPIYYGRRFKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br/c1-11-5-4-7-12(9-11)13-6-2-3-8-14(15)10-13/h4-5,7,9,13-14H,2-3,6,8,10H2,1H3.
What are the key properties of 1-bromo-3-(3-methylphenyl)cycloheptane?
1-bromo-3-(3-methylphenyl)cycloheptane has a molecular weight of 267.21 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-methylphenyl)cycloheptane is sourced from PubChem (CID 64509415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).