2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene

C12H16BrClO — CID 107896175

IUPAC2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1cccc(Cl)c1CBr
InChIInChI=1S/C12H16BrClO/c1-3-5-9(2)15-12-7-4-6-11(14)10(12)8-13/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyBAWQXHMAKKQBQT-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.80
Rot. Bonds5

About 2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene

2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene (PubChem CID 107896175) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene
PubChem CID107896175
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene
SMILESCCCC(C)Oc1cccc(Cl)c1CBr
InChIInChI=1S/C12H16BrClO/c1-3-5-9(2)15-12-7-4-6-11(14)10(12)8-13/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyBAWQXHMAKKQBQT-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
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)-2-pentan-2-yloxybenzene
CID 107896126
(2-bromo-6-pentan-2-yloxyphenyl)methanamine
CID 102980133
1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene
CID 139930127
2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid
CID 83036006
3-(2-chlorophenoxy)butan-1-ol
CID 82076432
1-(1-bromopropoxy)-2-chlorobenzene
CID 67903690
(2-chloro-6-pentan-3-yloxyphenyl)methanol
CID 114320524
1-tert-butyl-2-pentan-2-yloxybenzene
CID 107888354
4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene
CID 107896133
2-pentan-2-yloxybenzenesulfonyl chloride
CID 86197607
1-(bromomethyl)-3-chloro-2-ethylbenzene
CID 22641961
1-(2,6-dichlorophenyl)hexan-3-amine
CID 43175876

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene?
The IUPAC name of 2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene (CID 107896175) is 2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene.
What is the SMILES notation for 2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene?
The canonical SMILES for 2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene is CCCC(C)Oc1cccc(Cl)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene?
The InChIKey is BAWQXHMAKKQBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-3-5-9(2)15-12-7-4-6-11(14)10(12)8-13/h4,6-7,9H,3,5,8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene?
2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene has a molecular weight of 291.62 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene is sourced from PubChem (CID 107896175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).