14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane

C14H12BrF17 — CID 59389719

IUPAC14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCBr
InChIInChI=1S/C14H12BrF17/c15-6-4-2-1-3-5-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-6H2
InChIKeyQRCBNCOTXPYRGW-UHFFFAOYSA-N
MW583.12 g/mol
LogP8.34
Rot. Bonds12

About 14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane

14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane (PubChem CID 59389719) has the molecular formula C14H12BrF17 and a molecular weight of 583.12 g/mol. Its IUPAC name is 14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane.

Molecular Properties

Compound Name14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane
PubChem CID59389719
Molecular FormulaC14H12BrF17
Molecular Weight583.12 g/mol
Exact Mass581.99
IUPAC Name14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCBr
InChIInChI=1S/C14H12BrF17/c15-6-4-2-1-3-5-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-6H2
InChIKeyQRCBNCOTXPYRGW-UHFFFAOYSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.12
LogP ≤ 58.34
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 99769054
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
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CID 98452289
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CID 138394291
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane
CID 15528996
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)tridecan-1-amine
CID 10533986
CID 136814653
CID 136814653
1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane
CID 130221393
8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadec-1-ene
CID 88655212

Frequently Asked Questions

What is the IUPAC name of 14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane?
The IUPAC name of 14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane (CID 59389719) is 14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane.
What is the SMILES notation for 14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane?
The canonical SMILES for 14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCBr.
What is the InChIKey of 14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane?
The InChIKey is QRCBNCOTXPYRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF17/c15-6-4-2-1-3-5-7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-6H2.
What are the key properties of 14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane?
14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane has a molecular weight of 583.12 g/mol, XLogP of 8.34, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane is sourced from PubChem (CID 59389719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).