1-(bromomethyl)-3-chloro-2-octoxybenzene

C15H22BrClO — CID 112613741

IUPAC1-(bromomethyl)-3-chloro-2-octoxybenzene
SMILESCCCCCCCCOc1c(Cl)cccc1CBr
InChIInChI=1S/C15H22BrClO/c1-2-3-4-5-6-7-11-18-15-13(12-16)9-8-10-14(15)17/h8-10H,2-7,11-12H2,1H3
InChIKeyDEGZBANFBFVCFQ-UHFFFAOYSA-N
MW333.70 g/mol
LogP5.97
Rot. Bonds9

About 1-(bromomethyl)-3-chloro-2-octoxybenzene

1-(bromomethyl)-3-chloro-2-octoxybenzene (PubChem CID 112613741) has the molecular formula C15H22BrClO and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-2-octoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-2-octoxybenzene
PubChem CID112613741
Molecular FormulaC15H22BrClO
Molecular Weight333.70 g/mol
Exact Mass332.05
IUPAC Name1-(bromomethyl)-3-chloro-2-octoxybenzene
SMILESCCCCCCCCOc1c(Cl)cccc1CBr
InChIInChI=1S/C15H22BrClO/c1-2-3-4-5-6-7-11-18-15-13(12-16)9-8-10-14(15)17/h8-10H,2-7,11-12H2,1H3
InChIKeyDEGZBANFBFVCFQ-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.70
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(chloromethyl)-2-nonoxybenzene
CID 112613503
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
1-(3-chloro-2-heptoxyphenyl)propan-2-amine
CID 112615606
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454047
1,3-dibromo-2-hexoxybenzene
CID 101293505
1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene
CID 112613813
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
3-chloro-2-heptoxybenzoic acid
CID 112611877
1-(bromomethyl)-2-fluoro-3-octoxybenzene
CID 19033781

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-2-octoxybenzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-2-octoxybenzene (CID 112613741) is 1-(bromomethyl)-3-chloro-2-octoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-2-octoxybenzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-2-octoxybenzene is CCCCCCCCOc1c(Cl)cccc1CBr.
What is the InChIKey of 1-(bromomethyl)-3-chloro-2-octoxybenzene?
The InChIKey is DEGZBANFBFVCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClO/c1-2-3-4-5-6-7-11-18-15-13(12-16)9-8-10-14(15)17/h8-10H,2-7,11-12H2,1H3.
What are the key properties of 1-(bromomethyl)-3-chloro-2-octoxybenzene?
1-(bromomethyl)-3-chloro-2-octoxybenzene has a molecular weight of 333.70 g/mol, XLogP of 5.97, 9 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-octoxybenzene is sourced from PubChem (CID 112613741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).