1-bromo-2,2-bis(bromomethyl)pentane

C7H13Br3 — CID 88845529

IUPAC1-bromo-2,2-bis(bromomethyl)pentane
SMILESCCCC(CBr)(CBr)CBr
InChIInChI=1S/C7H13Br3/c1-2-3-7(4-8,5-9)6-10/h2-6H2,1H3
InChIKeyXOZJECNCVSHKIE-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.96
Rot. Bonds5

About 1-bromo-2,2-bis(bromomethyl)pentane

1-bromo-2,2-bis(bromomethyl)pentane (PubChem CID 88845529) has the molecular formula C7H13Br3 and a molecular weight of 336.89 g/mol. Its IUPAC name is 1-bromo-2,2-bis(bromomethyl)pentane.

Molecular Properties

Compound Name1-bromo-2,2-bis(bromomethyl)pentane
PubChem CID88845529
Molecular FormulaC7H13Br3
Molecular Weight336.89 g/mol
Exact Mass333.86
IUPAC Name1-bromo-2,2-bis(bromomethyl)pentane
SMILESCCCC(CBr)(CBr)CBr
InChIInChI=1S/C7H13Br3/c1-2-3-7(4-8,5-9)6-10/h2-6H2,1H3
InChIKeyXOZJECNCVSHKIE-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(bromomethyl)heptane
CID 79004116
4,4-bis(bromomethyl)undecane
CID 79453128
2-(bromomethyl)-N-methyl-N,2-dipropylpentan-1-amine
CID 65005368
2-(bromomethyl)-N-ethyl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
CID 65005129
3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane
CID 106459822
4-(bromomethyl)-4-(octoxymethyl)heptane
CID 65005941
2-(bromomethyl)-N,N-bis(cyclopropylmethyl)-2-propylpentan-1-amine
CID 65005287
2-(bromomethyl)-N,N-bis(2-ethoxyethyl)-2-propylpentan-1-amine
CID 82938035
4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane
CID 65006340
4,4,9,9-tetrapropyldodecane
CID 140610407
3,3-bis(bromomethyl)pentadecane
CID 79455553
5-(bromomethyl)-5-ethyldecane
CID 66050234

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2-bis(bromomethyl)pentane?
The IUPAC name of 1-bromo-2,2-bis(bromomethyl)pentane (CID 88845529) is 1-bromo-2,2-bis(bromomethyl)pentane.
What is the SMILES notation for 1-bromo-2,2-bis(bromomethyl)pentane?
The canonical SMILES for 1-bromo-2,2-bis(bromomethyl)pentane is CCCC(CBr)(CBr)CBr.
What is the InChIKey of 1-bromo-2,2-bis(bromomethyl)pentane?
The InChIKey is XOZJECNCVSHKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Br3/c1-2-3-7(4-8,5-9)6-10/h2-6H2,1H3.
What are the key properties of 1-bromo-2,2-bis(bromomethyl)pentane?
1-bromo-2,2-bis(bromomethyl)pentane has a molecular weight of 336.89 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-bis(bromomethyl)pentane is sourced from PubChem (CID 88845529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).