4-bromo-3-[(4-ethylphenyl)methyl]oxane

C14H19BrO — CID 106471612

IUPAC4-bromo-3-[(4-ethylphenyl)methyl]oxane
SMILESCCc1ccc(CC2COCCC2Br)cc1
InChIInChI=1S/C14H19BrO/c1-2-11-3-5-12(6-4-11)9-13-10-16-8-7-14(13)15/h3-6,13-14H,2,7-10H2,1H3
InChIKeyMKCAHZLDVQYZKV-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.59
Rot. Bonds3

About 4-bromo-3-[(4-ethylphenyl)methyl]oxane

4-bromo-3-[(4-ethylphenyl)methyl]oxane (PubChem CID 106471612) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-bromo-3-[(4-ethylphenyl)methyl]oxane.

Molecular Properties

Compound Name4-bromo-3-[(4-ethylphenyl)methyl]oxane
PubChem CID106471612
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name4-bromo-3-[(4-ethylphenyl)methyl]oxane
SMILESCCc1ccc(CC2COCCC2Br)cc1
InChIInChI=1S/C14H19BrO/c1-2-11-3-5-12(6-4-11)9-13-10-16-8-7-14(13)15/h3-6,13-14H,2,7-10H2,1H3
InChIKeyMKCAHZLDVQYZKV-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.59
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

4-bromo-3-[(4-methylphenyl)methyl]oxane
CID 106471574
(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
CID 97167860
(3R,4R)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
CID 97167857
3-[(4-tert-butylphenyl)methyl]oxan-4-ol
CID 106471360
3-[(4-bromophenyl)methyl]oxane-4-thiol
CID 71650221
4-bromo-3-[(2,3-difluorophenyl)methyl]oxane
CID 106471640
3-[(4-hydroxyphenyl)methyl]oxan-4-ol
CID 106471081
4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane
CID 106471691
(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine
CID 97177537
4-bromo-3-heptyloxane
CID 106471599
3-[(4-chlorophenyl)methyl]oxan-4-ol
CID 71649863
3-[(4-chlorophenyl)methyl]-N-propan-2-yloxan-4-amine
CID 71633070

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-ethylphenyl)methyl]oxane?
The IUPAC name of 4-bromo-3-[(4-ethylphenyl)methyl]oxane (CID 106471612) is 4-bromo-3-[(4-ethylphenyl)methyl]oxane.
What is the SMILES notation for 4-bromo-3-[(4-ethylphenyl)methyl]oxane?
The canonical SMILES for 4-bromo-3-[(4-ethylphenyl)methyl]oxane is CCc1ccc(CC2COCCC2Br)cc1.
What is the InChIKey of 4-bromo-3-[(4-ethylphenyl)methyl]oxane?
The InChIKey is MKCAHZLDVQYZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-2-11-3-5-12(6-4-11)9-13-10-16-8-7-14(13)15/h3-6,13-14H,2,7-10H2,1H3.
What are the key properties of 4-bromo-3-[(4-ethylphenyl)methyl]oxane?
4-bromo-3-[(4-ethylphenyl)methyl]oxane has a molecular weight of 283.21 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-ethylphenyl)methyl]oxane is sourced from PubChem (CID 106471612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).