1-(1-bromohexyl)-4-ethylbenzene

C14H21Br — CID 63440069

IUPAC1-(1-bromohexyl)-4-ethylbenzene
SMILESCCCCCC(Br)c1ccc(CC)cc1
InChIInChI=1S/C14H21Br/c1-3-5-6-7-14(15)13-10-8-12(4-2)9-11-13/h8-11,14H,3-7H2,1-2H3
InChIKeyVVOGWQKDRAFOAN-UHFFFAOYSA-N
MW269.23 g/mol
LogP5.27
Rot. Bonds6

About 1-(1-bromohexyl)-4-ethylbenzene

1-(1-bromohexyl)-4-ethylbenzene (PubChem CID 63440069) has the molecular formula C14H21Br and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-(1-bromohexyl)-4-ethylbenzene.

Molecular Properties

Compound Name1-(1-bromohexyl)-4-ethylbenzene
PubChem CID63440069
Molecular FormulaC14H21Br
Molecular Weight269.23 g/mol
Exact Mass268.08
IUPAC Name1-(1-bromohexyl)-4-ethylbenzene
SMILESCCCCCC(Br)c1ccc(CC)cc1
InChIInChI=1S/C14H21Br/c1-3-5-6-7-14(15)13-10-8-12(4-2)9-11-13/h8-11,14H,3-7H2,1-2H3
InChIKeyVVOGWQKDRAFOAN-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.23
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(1-bromoheptyl)-4-propylbenzene
CID 114753586
1-(1-bromoheptyl)-4-butylbenzene
CID 114753581
1-(1-bromooctyl)-4-methylbenzene
CID 63437569
1-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
1-(1-bromohexyl)-4-fluorobenzene
CID 63439344
1-(1-bromoheptyl)-4-chlorobenzene
CID 114753552
1-(1-bromododecyl)-4-fluorobenzene
CID 65427740
1-(1-bromodecyl)-4-(2-methoxyethyl)benzene
CID 65428907
1-(1-bromononyl)-4-butan-2-ylbenzene
CID 65426772
1-(1-bromobutyl)-4-hexylbenzene
CID 139813954
1-ethyl-4-undecan-4-ylbenzene
CID 14568440
1-(4-ethylphenyl)decan-1-amine
CID 63412475

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromohexyl)-4-ethylbenzene?
The IUPAC name of 1-(1-bromohexyl)-4-ethylbenzene (CID 63440069) is 1-(1-bromohexyl)-4-ethylbenzene.
What is the SMILES notation for 1-(1-bromohexyl)-4-ethylbenzene?
The canonical SMILES for 1-(1-bromohexyl)-4-ethylbenzene is CCCCCC(Br)c1ccc(CC)cc1.
What is the InChIKey of 1-(1-bromohexyl)-4-ethylbenzene?
The InChIKey is VVOGWQKDRAFOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br/c1-3-5-6-7-14(15)13-10-8-12(4-2)9-11-13/h8-11,14H,3-7H2,1-2H3.
What are the key properties of 1-(1-bromohexyl)-4-ethylbenzene?
1-(1-bromohexyl)-4-ethylbenzene has a molecular weight of 269.23 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromohexyl)-4-ethylbenzene is sourced from PubChem (CID 63440069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).