(E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol

C13H10BrF7O — CID 10644377

IUPAC(E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol
SMILESC/C(=C\c1ccccc1Br)C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10BrF7O/c1-7(6-8-4-2-3-5-9(8)14)10(22)11(15,16)12(17,18)13(19,20)21/h2-6,10,22H,1H3/b7-6+
InChIKeyDZJFHTDBAVYDIO-VOTSOKGWSA-N
MW395.11 g/mol
LogP5.05
Rot. Bonds4

About (E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol

(E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol (PubChem CID 10644377) has the molecular formula C13H10BrF7O and a molecular weight of 395.11 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol
PubChem CID10644377
Molecular FormulaC13H10BrF7O
Molecular Weight395.11 g/mol
Exact Mass393.98
IUPAC Name(E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol
SMILESC/C(=C\c1ccccc1Br)C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10BrF7O/c1-7(6-8-4-2-3-5-9(8)14)10(22)11(15,16)12(17,18)13(19,20)21/h2-6,10,22H,1H3/b7-6+
InChIKeyDZJFHTDBAVYDIO-VOTSOKGWSA-N
XLogP5.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.11
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4,4,5,5,6,6,6-heptafluoro-1-(4-fluorophenyl)-2-methylhex-1-en-3-ol
CID 10568693
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1-bromo-2-ethenylbenzene;2,3-dimethylbutane-2,3-diol
CID 175038311
1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
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1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
3,3,4,4,5,5,5-heptafluoro-2-hydroxy-1-phenylpentan-1-one
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(E)-1,1,1-trifluoro-3-methyl-4-phenylbut-3-en-2-ol
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3-(2-bromophenyl)-2-chloroprop-2-enoic acid
CID 175924975
1-(2-bromophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156765992
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
(E)-3-(2-tert-butylsulfanylphenyl)-2-methyl-1-phenylprop-2-en-1-ol
CID 10892349
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol?
The IUPAC name of (E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol (CID 10644377) is (E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol.
What is the SMILES notation for (E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol?
The canonical SMILES for (E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol is C/C(=C\c1ccccc1Br)C(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol?
The InChIKey is DZJFHTDBAVYDIO-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10BrF7O/c1-7(6-8-4-2-3-5-9(8)14)10(22)11(15,16)12(17,18)13(19,20)21/h2-6,10,22H,1H3/b7-6+.
What are the key properties of (E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol?
(E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol has a molecular weight of 395.11 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-ol is sourced from PubChem (CID 10644377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).