4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol

C16H24BrFO — CID 114865491

IUPAC4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol
SMILESCC(C)CC(O)(Cc1cc(F)cc(Br)c1)CC(C)C
InChIInChI=1S/C16H24BrFO/c1-11(2)8-16(19,9-12(3)4)10-13-5-14(17)7-15(18)6-13/h5-7,11-12,19H,8-10H2,1-4H3
InChIKeyMYBUKVQJHGJLBW-UHFFFAOYSA-N
MW331.27 g/mol
LogP4.95
Rot. Bonds6

About 4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol

4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol (PubChem CID 114865491) has the molecular formula C16H24BrFO and a molecular weight of 331.27 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol
PubChem CID114865491
Molecular FormulaC16H24BrFO
Molecular Weight331.27 g/mol
Exact Mass330.10
IUPAC Name4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol
SMILESCC(C)CC(O)(Cc1cc(F)cc(Br)c1)CC(C)C
InChIInChI=1S/C16H24BrFO/c1-11(2)8-16(19,9-12(3)4)10-13-5-14(17)7-15(18)6-13/h5-7,11-12,19H,8-10H2,1-4H3
InChIKeyMYBUKVQJHGJLBW-UHFFFAOYSA-N
XLogP4.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol (CID 114865491) is 4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol is CC(C)CC(O)(Cc1cc(F)cc(Br)c1)CC(C)C.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol?
The InChIKey is MYBUKVQJHGJLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFO/c1-11(2)8-16(19,9-12(3)4)10-13-5-14(17)7-15(18)6-13/h5-7,11-12,19H,8-10H2,1-4H3.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol?
4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol has a molecular weight of 331.27 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol is sourced from PubChem (CID 114865491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).