1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol

C8H8F6O — CID 103312449

IUPAC1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol
SMILESCC#CCC(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O/c1-2-3-4-5(15)6(7(9,10)11)8(12,13)14/h5-6,15H,4H2,1H3
InChIKeyBWPZMQPSASSBOS-UHFFFAOYSA-N
MW234.14 g/mol
LogP2.50
Rot. Bonds2

About 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol

1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol (PubChem CID 103312449) has the molecular formula C8H8F6O and a molecular weight of 234.14 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol
PubChem CID103312449
Molecular FormulaC8H8F6O
Molecular Weight234.14 g/mol
Exact Mass234.05
IUPAC Name1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol
SMILESCC#CCC(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O/c1-2-3-4-5(15)6(7(9,10)11)8(12,13)14/h5-6,15H,4H2,1H3
InChIKeyBWPZMQPSASSBOS-UHFFFAOYSA-N
XLogP2.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol
CID 103312677
1,1,1-trifluorohept-5-yn-3-ol
CID 62311577
2-methoxyhept-5-yn-3-ol
CID 79617738
1,1,1-trifluoro-7-methyl-2-(trifluoromethyl)octan-3-ol
CID 103312619
3-ethyloct-6-yne-2,4-diol
CID 54155261
1,1,1-trifluoro-2-(trifluoromethyl)octan-3-ol
CID 103312468
1,1,1-trifluoro-N-propylhex-4-yn-2-amine
CID 115819818
7,8,8-trimethylnon-2-yn-5-ol
CID 115780052
8-methoxynon-2-yn-5-ol
CID 105082402
1,1,1-trifluoro-N-propyloct-6-yn-4-amine
CID 79964063
1-(1,1-difluoroethoxy)but-2-yne
CID 90125016
N-methyl-1-[4-(trifluoromethyl)phenyl]pent-3-yn-1-amine
CID 115819277

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol?
The IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol (CID 103312449) is 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol is CC#CCC(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol?
The InChIKey is BWPZMQPSASSBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O/c1-2-3-4-5(15)6(7(9,10)11)8(12,13)14/h5-6,15H,4H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol?
1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol has a molecular weight of 234.14 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol is sourced from PubChem (CID 103312449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).