2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol

C16H10BrF15O — CID 156764751

IUPAC2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
SMILESCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C16H10BrF15O/c1-9(33,7-4-2-3-5-8(7)17)6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h2-5,33H,6H2,1H3
InChIKeyWFMOWBSBVUDGOU-UHFFFAOYSA-N
MW583.13 g/mol
LogP7.42
Rot. Bonds8

About 2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol

2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol (PubChem CID 156764751) has the molecular formula C16H10BrF15O and a molecular weight of 583.13 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol.

Molecular Properties

Compound Name2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
PubChem CID156764751
Molecular FormulaC16H10BrF15O
Molecular Weight583.13 g/mol
Exact Mass581.97
IUPAC Name2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
SMILESCC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C16H10BrF15O/c1-9(33,7-4-2-3-5-8(7)17)6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h2-5,33H,6H2,1H3
InChIKeyWFMOWBSBVUDGOU-UHFFFAOYSA-N
XLogP7.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.13
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
The IUPAC name of 2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol (CID 156764751) is 2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol.
What is the SMILES notation for 2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
The canonical SMILES for 2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol is CC(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
The InChIKey is WFMOWBSBVUDGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF15O/c1-9(33,7-4-2-3-5-8(7)17)6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h2-5,33H,6H2,1H3.
What are the key properties of 2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol?
2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol has a molecular weight of 583.13 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol is sourced from PubChem (CID 156764751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).