2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene

C13H18BrClO — CID 86690419

IUPAC2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene
SMILESCCC(CC)COc1ccc(Cl)c(CBr)c1
InChIInChI=1S/C13H18BrClO/c1-3-10(4-2)9-16-12-5-6-13(15)11(7-12)8-14/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyWMJTURITQUUEDN-UHFFFAOYSA-N
MW305.64 g/mol
LogP5.05
Rot. Bonds6

About 2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene

2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene (PubChem CID 86690419) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene
PubChem CID86690419
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene
SMILESCCC(CC)COc1ccc(Cl)c(CBr)c1
InChIInChI=1S/C13H18BrClO/c1-3-10(4-2)9-16-12-5-6-13(15)11(7-12)8-14/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyWMJTURITQUUEDN-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.64
LogP ≤ 55.05
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-(4-chloro-3-ethylphenoxy)propan-2-ol
CID 65277368
1-(bromomethyl)-4-(2-ethylbutoxy)benzene
CID 82929266
2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene
CID 64995343
1-(bromomethyl)-3-(2-ethylbutoxy)benzene
CID 82928230
1,3-bis(2-ethylbutoxy)benzene
CID 118415236
4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene
CID 64994734
1-(chloromethyl)-4-(2-ethylbutoxy)benzene
CID 82928128
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
2-(bromomethyl)-1-chloro-4-phenoxybenzene
CID 23313954
2-bromo-6-[2-(bromomethyl)butoxy]naphthalene
CID 64995269
1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene
CID 64995324

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene?
The IUPAC name of 2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene (CID 86690419) is 2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene is CCC(CC)COc1ccc(Cl)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene?
The InChIKey is WMJTURITQUUEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-3-10(4-2)9-16-12-5-6-13(15)11(7-12)8-14/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene?
2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene has a molecular weight of 305.64 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene is sourced from PubChem (CID 86690419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).