1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol

C14H20BrClO — CID 114200534

IUPAC1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol
SMILESCC(C)CC(C)C(O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C14H20BrClO/c1-9(2)6-10(3)14(17)7-11-4-5-12(15)8-13(11)16/h4-5,8-10,14,17H,6-7H2,1-3H3
InChIKeyMVUJFMUMARLGOP-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.69
Rot. Bonds5

About 1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol

1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol (PubChem CID 114200534) has the molecular formula C14H20BrClO and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol
PubChem CID114200534
Molecular FormulaC14H20BrClO
Molecular Weight319.67 g/mol
Exact Mass318.04
IUPAC Name1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol
SMILESCC(C)CC(C)C(O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C14H20BrClO/c1-9(2)6-10(3)14(17)7-11-4-5-12(15)8-13(11)16/h4-5,8-10,14,17H,6-7H2,1-3H3
InChIKeyMVUJFMUMARLGOP-UHFFFAOYSA-N
XLogP4.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
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[1-(4-bromo-2-chlorophenyl)-3-methylhexan-2-yl]hydrazine
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol (CID 114200534) is 1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol is CC(C)CC(C)C(O)Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol?
The InChIKey is MVUJFMUMARLGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO/c1-9(2)6-10(3)14(17)7-11-4-5-12(15)8-13(11)16/h4-5,8-10,14,17H,6-7H2,1-3H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol?
1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol has a molecular weight of 319.67 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol is sourced from PubChem (CID 114200534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).