1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene

C13H16BrClO — CID 112613746

IUPAC1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene
SMILESClc1cccc(CBr)c1OCC1CCCC1
InChIInChI=1S/C13H16BrClO/c14-8-11-6-3-7-12(15)13(11)16-9-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2
InChIKeyQJCCSTZHFABNFS-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.80
Rot. Bonds4

About 1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene

1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene (PubChem CID 112613746) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene
PubChem CID112613746
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene
SMILESClc1cccc(CBr)c1OCC1CCCC1
InChIInChI=1S/C13H16BrClO/c14-8-11-6-3-7-12(15)13(11)16-9-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2
InChIKeyQJCCSTZHFABNFS-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene
CID 65458771
2-[[3-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidine
CID 117449038
1-(bromomethyl)-2-(cyclopentylmethoxy)benzene
CID 61343019
1-(bromomethyl)-2-(cyclobutylmethoxy)benzene
CID 58083522
2-bromo-1-chloro-3-(cyclohexylmethoxy)benzene
CID 156587194
2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane
CID 112613783
3-chloro-2-(cyclobutylmethoxy)benzoic acid
CID 112611920
2-[3-chloro-2-(cyclopropylmethoxy)phenyl]piperidine
CID 117418878
2-[[2-(bromomethyl)-6-chlorophenoxy]methyl]pyrimidine
CID 112613819
1-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741
1-chloro-2-(cyclohexylmethyl)benzene
CID 54348768
5-(bromomethyl)-1-chloro-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63536015

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene (CID 112613746) is 1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene is Clc1cccc(CBr)c1OCC1CCCC1.
What is the InChIKey of 1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene?
The InChIKey is QJCCSTZHFABNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c14-8-11-6-3-7-12(15)13(11)16-9-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2.
What are the key properties of 1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene?
1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene has a molecular weight of 303.63 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-2-(cyclopentylmethoxy)benzene is sourced from PubChem (CID 112613746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).