2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol

C13H7BrCl3F9O — CID 159128030

IUPAC2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c(CC(Cl)(Cl)Cl)c(Br)c1O
InChIInChI=1S/C13H7BrCl3F9O/c1-4-2-6(5(3-9(15,16)17)7(14)8(4)27)10(18,12(21,22)23)11(19,20)13(24,25)26/h2,27H,3H2,1H3
InChIKeyKGNHCNRTNPYYDQ-UHFFFAOYSA-N
MW536.44 g/mol
LogP7.30
Rot. Bonds3

About 2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol

2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol (PubChem CID 159128030) has the molecular formula C13H7BrCl3F9O and a molecular weight of 536.44 g/mol. Its IUPAC name is 2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol.

Molecular Properties

Compound Name2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol
PubChem CID159128030
Molecular FormulaC13H7BrCl3F9O
Molecular Weight536.44 g/mol
Exact Mass533.86
IUPAC Name2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c(CC(Cl)(Cl)Cl)c(Br)c1O
InChIInChI=1S/C13H7BrCl3F9O/c1-4-2-6(5(3-9(15,16)17)7(14)8(4)27)10(18,12(21,22)23)11(19,20)13(24,25)26/h2,27H,3H2,1H3
InChIKeyKGNHCNRTNPYYDQ-UHFFFAOYSA-N
XLogP7.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol
CID 87143094
5-bromo-1,3-dimethyl-2-(2,2,2-trichloroethyl)benzene
CID 22889382
2-bromo-4,6-dimethylbenzene-1,3-diol
CID 130032305
3-bromo-2-chloro-5-methylbenzene-1,4-diol
CID 59638989
4-amino-2-bromo-6-methylbenzene-1,3-diol
CID 84683345
4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol
CID 121234611
CID 89379549
CID 89379549
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol
CID 118215227
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,6-dimethylphenol
CID 118535872
2,6-dibromo-3,5-dimethylphenol
CID 10660357
4-tert-butyl-2-methyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)phenol
CID 126701429
3-bromo-4-chloro-2,6-dimethylphenol
CID 86152759

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol?
The IUPAC name of 2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol (CID 159128030) is 2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol.
What is the SMILES notation for 2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol?
The canonical SMILES for 2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol is Cc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c(CC(Cl)(Cl)Cl)c(Br)c1O.
What is the InChIKey of 2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol?
The InChIKey is KGNHCNRTNPYYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl3F9O/c1-4-2-6(5(3-9(15,16)17)7(14)8(4)27)10(18,12(21,22)23)11(19,20)13(24,25)26/h2,27H,3H2,1H3.
What are the key properties of 2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol?
2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol has a molecular weight of 536.44 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-3-(2,2,2-trichloroethyl)phenol is sourced from PubChem (CID 159128030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).