1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene

C13H19BrO — CID 67001827

IUPAC1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene
SMILESCCC[C@@H](C)Oc1ccc(CCBr)cc1
InChIInChI=1S/C13H19BrO/c1-3-4-11(2)15-13-7-5-12(6-8-13)9-10-14/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m1/s1
InChIKeySPFAFNWFCOGFJQ-LLVKDONJSA-N
MW271.20 g/mol
LogP4.19
Rot. Bonds6

About 1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene

1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene (PubChem CID 67001827) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene
PubChem CID67001827
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene
SMILESCCC[C@@H](C)Oc1ccc(CCBr)cc1
InChIInChI=1S/C13H19BrO/c1-3-4-11(2)15-13-7-5-12(6-8-13)9-10-14/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m1/s1
InChIKeySPFAFNWFCOGFJQ-LLVKDONJSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.19
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-(2-bromoethyl)-4-(1-phenoxybutoxy)benzene
CID 67580767
1-(4-pentan-2-yloxyphenyl)propan-2-amine
CID 107885477
2-(4-hexan-2-yloxyphenyl)ethanol
CID 123674677
2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
CID 124632287
N,N-dimethyl-4-pentan-2-yloxyaniline
CID 143580659
1-(3-methylbutan-2-yloxy)-4-propylbenzene
CID 147712786
4-pentan-2-yloxybenzohydrazide
CID 57267352
2-methyl-4-pentan-2-yloxyaniline
CID 102980398
N-methyl-4-(4-propylphenoxy)pentan-2-amine
CID 64719800
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 67859301
1-[(1S)-1-(1-fluorocyclopropyl)ethoxy]-4-propylbenzene
CID 178142279
N-propyl-4-(4-propylphenoxy)pentan-2-amine
CID 64719580

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene?
The IUPAC name of 1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene (CID 67001827) is 1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene.
What is the SMILES notation for 1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene?
The canonical SMILES for 1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene is CCC[C@@H](C)Oc1ccc(CCBr)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene?
The InChIKey is SPFAFNWFCOGFJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19BrO/c1-3-4-11(2)15-13-7-5-12(6-8-13)9-10-14/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene?
1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene has a molecular weight of 271.20 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[(2R)-pentan-2-yl]oxybenzene is sourced from PubChem (CID 67001827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).