6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol

C9H12F3IO — CID 88581106

IUPAC6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
SMILESC#CCC(O)(CC(C)(C)I)C(F)(F)F
InChIInChI=1S/C9H12F3IO/c1-4-5-8(14,9(10,11)12)6-7(2,3)13/h1,14H,5-6H2,2-3H3
InChIKeyYGQSOJDUAUCDDT-UHFFFAOYSA-N
MW320.09 g/mol
LogP2.91
Rot. Bonds3

About 6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol

6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol (PubChem CID 88581106) has the molecular formula C9H12F3IO and a molecular weight of 320.09 g/mol. Its IUPAC name is 6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol.

Molecular Properties

Compound Name6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
PubChem CID88581106
Molecular FormulaC9H12F3IO
Molecular Weight320.09 g/mol
Exact Mass319.99
IUPAC Name6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
SMILESC#CCC(O)(CC(C)(C)I)C(F)(F)F
InChIInChI=1S/C9H12F3IO/c1-4-5-8(14,9(10,11)12)6-7(2,3)13/h1,14H,5-6H2,2-3H3
InChIKeyYGQSOJDUAUCDDT-UHFFFAOYSA-N
XLogP2.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.09
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The IUPAC name of 6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol (CID 88581106) is 6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol.
What is the SMILES notation for 6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The canonical SMILES for 6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol is C#CCC(O)(CC(C)(C)I)C(F)(F)F.
What is the InChIKey of 6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The InChIKey is YGQSOJDUAUCDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3IO/c1-4-5-8(14,9(10,11)12)6-7(2,3)13/h1,14H,5-6H2,2-3H3.
What are the key properties of 6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol has a molecular weight of 320.09 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol is sourced from PubChem (CID 88581106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).