1,1,1-trifluorohept-6-yn-3-ol

C7H9F3O — CID 63657299

IUPAC1,1,1-trifluorohept-6-yn-3-ol
SMILESC#CCCC(O)CC(F)(F)F
InChIInChI=1S/C7H9F3O/c1-2-3-4-6(11)5-7(8,9)10/h1,6,11H,3-5H2
InChIKeyBISKWWAVIVPUHH-UHFFFAOYSA-N
MW166.14 g/mol
LogP1.71
Rot. Bonds3

About 1,1,1-trifluorohept-6-yn-3-ol

1,1,1-trifluorohept-6-yn-3-ol (PubChem CID 63657299) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 1,1,1-trifluorohept-6-yn-3-ol.

Molecular Properties

Compound Name1,1,1-trifluorohept-6-yn-3-ol
PubChem CID63657299
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name1,1,1-trifluorohept-6-yn-3-ol
SMILESC#CCCC(O)CC(F)(F)F
InChIInChI=1S/C7H9F3O/c1-2-3-4-6(11)5-7(8,9)10/h1,6,11H,3-5H2
InChIKeyBISKWWAVIVPUHH-UHFFFAOYSA-N
XLogP1.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 51.71
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

(Tri-fluoromethyl)-3-butyn-2-ol
CID 89316492
1,1,1-Trifluoro-4-pentyne-2-ol
CID 11228839
4,4-Difluorooct-1-yn-3-ol
CID 56961956
8,8,8-Trifluorooct-6-yn-4-ol
CID 154382545
8,8-Difluoronon-1-yn-5-ol
CID 163852625
1,1,1-Trifluoronon-3-yne-2,8-diol
CID 170193570
4,4-Difluorocyclohex-2-yn-1-ol
CID 175786317
1,1,1-Trifluorohept-2-yn-4-ol
CID 10820946
(4R)-1,1-difluorooct-2-yn-4-ol
CID 11744945
1,1,1-Trifluorohex-5-yn-3-ol
CID 62235321
1,1,1-Trifluorohept-5-yn-3-ol
CID 62311577
1,1,1-Trifluorohex-5-yn-2-ol
CID 63657314

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorohept-6-yn-3-ol?
The IUPAC name of 1,1,1-trifluorohept-6-yn-3-ol (CID 63657299) is 1,1,1-trifluorohept-6-yn-3-ol.
What is the SMILES notation for 1,1,1-trifluorohept-6-yn-3-ol?
The canonical SMILES for 1,1,1-trifluorohept-6-yn-3-ol is C#CCCC(O)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluorohept-6-yn-3-ol?
The InChIKey is BISKWWAVIVPUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c1-2-3-4-6(11)5-7(8,9)10/h1,6,11H,3-5H2.
What are the key properties of 1,1,1-trifluorohept-6-yn-3-ol?
1,1,1-trifluorohept-6-yn-3-ol has a molecular weight of 166.14 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorohept-6-yn-3-ol is sourced from PubChem (CID 63657299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).