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

C14H16BrClO — CID 114190717

IUPAC1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol
SMILESCC(C)(C)C#CCC(O)c1ccc(Cl)cc1Br
InChIInChI=1S/C14H16BrClO/c1-14(2,3)8-4-5-13(17)11-7-6-10(16)9-12(11)15/h6-7,9,13,17H,5H2,1-3H3
InChIKeyXQDQSUWIKCKIKF-UHFFFAOYSA-N
MW315.64 g/mol
LogP4.58
Rot. Bonds2

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

1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol (PubChem CID 114190717) has the molecular formula C14H16BrClO and a molecular weight of 315.64 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol
PubChem CID114190717
Molecular FormulaC14H16BrClO
Molecular Weight315.64 g/mol
Exact Mass314.01
IUPAC Name1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol
SMILESCC(C)(C)C#CCC(O)c1ccc(Cl)cc1Br
InChIInChI=1S/C14H16BrClO/c1-14(2,3)8-4-5-13(17)11-7-6-10(16)9-12(11)15/h6-7,9,13,17H,5H2,1-3H3
InChIKeyXQDQSUWIKCKIKF-UHFFFAOYSA-N
XLogP4.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190163
1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol
CID 104809657
1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
CID 114190565
(2-bromo-4-chlorophenyl)-(2,5-dibromophenyl)methanol
CID 114024842
(2-bromo-4-chlorophenyl)-(2,5-dibromo-4-methylphenyl)methanol
CID 107991315
(1R)-1-amino-1-(2-bromo-4-chlorophenyl)propan-2-ol
CID 131128779
(1R,2S)-1-amino-1-(2-bromo-4-chlorophenyl)propan-2-ol
CID 130613122
1-(2,6-dimethylphenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190713
1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine
CID 114190566
(2-bromo-4-chlorophenyl)-(5-bromo-2-ethoxyphenyl)methanol
CID 107991194
(1S,2R)-1-amino-1-(2-bromo-4-chlorophenyl)pentan-2-ol;hydrochloride
CID 171267737
(2-bromo-4-chlorophenyl)-hydroxymethanesulfonic acid
CID 103574144

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol (CID 114190717) is 1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol is CC(C)(C)C#CCC(O)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol?
The InChIKey is XQDQSUWIKCKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO/c1-14(2,3)8-4-5-13(17)11-7-6-10(16)9-12(11)15/h6-7,9,13,17H,5H2,1-3H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol?
1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol has a molecular weight of 315.64 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol is sourced from PubChem (CID 114190717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).