1-Bromo-4-(heptadecafluorooctyl)benzene

C14H4BrF17 — CID 4117657

IUPAC1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
SMILESC1=CC(=CC=C1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Br
InChIInChI=1S/C14H4BrF17/c15-6-3-1-5(2-4-6)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-4H
InChIKeyXDEOJAJPLXXYKA-UHFFFAOYSA-N
MW575.06 g/mol
LogP8.20
Rot. Bonds7

About 1-Bromo-4-(heptadecafluorooctyl)benzene

1-Bromo-4-(heptadecafluorooctyl)benzene (PubChem CID 4117657) has the molecular formula C14H4BrF17 and a molecular weight of 575.06 g/mol. Its IUPAC name is 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene.

Molecular Properties

Compound Name1-Bromo-4-(heptadecafluorooctyl)benzene
PubChem CID4117657
Molecular FormulaC14H4BrF17
Molecular Weight575.06 g/mol
Exact Mass573.92
IUPAC Name1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene
SMILESC1=CC(=CC=C1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Br
InChIInChI=1S/C14H4BrF17/c15-6-3-1-5(2-4-6)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-4H
InChIKeyXDEOJAJPLXXYKA-UHFFFAOYSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms32
Complexity671

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

4-Bromotoluene
CID 7805
4-Bromobiphenyl
CID 7101
4,4'-Dibromobiphenyl
CID 7110
4-Bromobenzyl bromide
CID 68527
1-Bromo-4-ethylbenzene
CID 15313
Benzene, 1-bromo-2-(trifluoromethyl)-
CID 9806
4-Bromostyrene
CID 16263
4-Bromo-2-fluorobenzyl bromide
CID 2733660
1-Bromo-3,5-bis(trifluoromethyl)benzene
CID 67602
1-Bromo-4-cyclohexylbenzene
CID 90718
Benzene, 1-bromo-3-(trifluoromethyl)-
CID 9817
1-Bromo-4-isopropylbenzene
CID 11462

Frequently Asked Questions

What is the IUPAC name of 1-Bromo-4-(heptadecafluorooctyl)benzene?
The IUPAC name of 1-Bromo-4-(heptadecafluorooctyl)benzene (CID 4117657) is 1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzene.
What is the SMILES notation for 1-Bromo-4-(heptadecafluorooctyl)benzene?
The canonical SMILES for 1-Bromo-4-(heptadecafluorooctyl)benzene is C1=CC(=CC=C1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Br.
What is the InChIKey of 1-Bromo-4-(heptadecafluorooctyl)benzene?
The InChIKey is XDEOJAJPLXXYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4BrF17/c15-6-3-1-5(2-4-6)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-4H.
What are the key properties of 1-Bromo-4-(heptadecafluorooctyl)benzene?
1-Bromo-4-(heptadecafluorooctyl)benzene has a molecular weight of 575.06 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Bromo-4-(heptadecafluorooctyl)benzene is sourced from PubChem (CID 4117657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).