1,2,3-tribromo-4-tetradecylbenzene

C20H31Br3 — CID 22756067

IUPAC1,2,3-tribromo-4-tetradecylbenzene
SMILESCCCCCCCCCCCCCCc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C20H31Br3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(21)20(23)19(17)22/h15-16H,2-14H2,1H3
InChIKeyBXBMKYVFFNGXKP-UHFFFAOYSA-N
MW511.18 g/mol
LogP9.22
Rot. Bonds13

About 1,2,3-tribromo-4-tetradecylbenzene

1,2,3-tribromo-4-tetradecylbenzene (PubChem CID 22756067) has the molecular formula C20H31Br3 and a molecular weight of 511.18 g/mol. Its IUPAC name is 1,2,3-tribromo-4-tetradecylbenzene.

Molecular Properties

Compound Name1,2,3-tribromo-4-tetradecylbenzene
PubChem CID22756067
Molecular FormulaC20H31Br3
Molecular Weight511.18 g/mol
Exact Mass508.00
IUPAC Name1,2,3-tribromo-4-tetradecylbenzene
SMILESCCCCCCCCCCCCCCc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C20H31Br3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(21)20(23)19(17)22/h15-16H,2-14H2,1H3
InChIKeyBXBMKYVFFNGXKP-UHFFFAOYSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.18
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-tribromo-4-undecylbenzene
CID 22756063
1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene
CID 67920198
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2-bromo-3-hexadecylphenol
CID 141212813
1-bromo-4,5-dioctylnaphthalene
CID 174490100
4-bromo-3-hexylphenol
CID 15007737
3-bromo-4-decylbenzenethiol
CID 19016655
(4-bromo-3-hexylphenyl)-trimethylsilane
CID 59243947
1,2,3-tribromo-4-hexoxybenzene
CID 19820105
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-4-tetradecylbenzene?
The IUPAC name of 1,2,3-tribromo-4-tetradecylbenzene (CID 22756067) is 1,2,3-tribromo-4-tetradecylbenzene.
What is the SMILES notation for 1,2,3-tribromo-4-tetradecylbenzene?
The canonical SMILES for 1,2,3-tribromo-4-tetradecylbenzene is CCCCCCCCCCCCCCc1ccc(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3-tribromo-4-tetradecylbenzene?
The InChIKey is BXBMKYVFFNGXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Br3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(21)20(23)19(17)22/h15-16H,2-14H2,1H3.
What are the key properties of 1,2,3-tribromo-4-tetradecylbenzene?
1,2,3-tribromo-4-tetradecylbenzene has a molecular weight of 511.18 g/mol, XLogP of 9.22, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-4-tetradecylbenzene is sourced from PubChem (CID 22756067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).