1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane

C16H22BrFO — CID 65010017

IUPAC1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
SMILESCc1ccc(F)c(OCC2(CBr)CCCCCC2)c1
InChIInChI=1S/C16H22BrFO/c1-13-6-7-14(18)15(10-13)19-12-16(11-17)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyMGLGYLPKQOHQLG-UHFFFAOYSA-N
MW329.25 g/mol
LogP5.25
Rot. Bonds4

About 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane

1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane (PubChem CID 65010017) has the molecular formula C16H22BrFO and a molecular weight of 329.25 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
PubChem CID65010017
Molecular FormulaC16H22BrFO
Molecular Weight329.25 g/mol
Exact Mass328.08
IUPAC Name1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
SMILESCc1ccc(F)c(OCC2(CBr)CCCCCC2)c1
InChIInChI=1S/C16H22BrFO/c1-13-6-7-14(18)15(10-13)19-12-16(11-17)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyMGLGYLPKQOHQLG-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.25
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]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-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
CID 65010357
4-bromo-2-[[1-(bromomethyl)cyclopentyl]methoxy]-1-fluorobenzene
CID 114672157
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene
CID 65008006
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene
CID 65008049
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2,4-difluorobenzene
CID 65002199
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone
CID 65002255
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657637
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylbenzene
CID 65001597
1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane
CID 65010061
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657626
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65008684

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane (CID 65010017) is 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane is Cc1ccc(F)c(OCC2(CBr)CCCCCC2)c1.
What is the InChIKey of 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane?
The InChIKey is MGLGYLPKQOHQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFO/c1-13-6-7-14(18)15(10-13)19-12-16(11-17)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11-12H2,1H3.
What are the key properties of 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane?
1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane has a molecular weight of 329.25 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane is sourced from PubChem (CID 65010017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).