1,1,1-trifluoro-4-methylpent-4-en-2-ol

C6H9F3O — CID 79177366

IUPAC1,1,1-trifluoro-4-methylpent-4-en-2-ol
SMILESC=C(C)CC(O)C(F)(F)F
InChIInChI=1S/C6H9F3O/c1-4(2)3-5(10)6(7,8)9/h5,10H,1,3H2,2H3
InChIKeyRRLIOFNBBIKIFG-UHFFFAOYSA-N
MW154.13 g/mol
LogP1.88
Rot. Bonds2

About 1,1,1-trifluoro-4-methylpent-4-en-2-ol

1,1,1-trifluoro-4-methylpent-4-en-2-ol (PubChem CID 79177366) has the molecular formula C6H9F3O and a molecular weight of 154.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylpent-4-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylpent-4-en-2-ol
PubChem CID79177366
Molecular FormulaC6H9F3O
Molecular Weight154.13 g/mol
Exact Mass154.06
IUPAC Name1,1,1-trifluoro-4-methylpent-4-en-2-ol
SMILESC=C(C)CC(O)C(F)(F)F
InChIInChI=1S/C6H9F3O/c1-4(2)3-5(10)6(7,8)9/h5,10H,1,3H2,2H3
InChIKeyRRLIOFNBBIKIFG-UHFFFAOYSA-N
XLogP1.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.13
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Penten-2-ol, 4-methyl-
CID 102730
5-Methyl-5-hexen-3-ol
CID 144263
2,2-Difluoro-3-methylbut-3-en-1-ol
CID 13300551
(2R)-4-methylpent-4-en-2-ol
CID 12277035
(2R)-1,1-difluoro-6-methylhept-5-en-2-ol
CID 10535014
(2S)-1,1-difluoro-6-methylhept-5-en-2-ol
CID 10535015
(2R)-1,1,1-trifluoro-6-methylhept-5-en-2-ol
CID 10631266
(2S)-1,1,1-trifluoro-6-methylhept-5-en-2-ol
CID 10631267
1,1,1-Trifluoro-5-methylhex-5-en-3-ol
CID 53657552
2-(Trifluoromethyl)-1-hexene-3-ol
CID 101444708
1,1,1-Trifluoro-5-methylhex-5-en-2-ol
CID 114473846
2-(Trifluoromethyl)pent-1-en-3-ol
CID 130564617

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methylpent-4-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-methylpent-4-en-2-ol (CID 79177366) is 1,1,1-trifluoro-4-methylpent-4-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-methylpent-4-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-methylpent-4-en-2-ol is C=C(C)CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methylpent-4-en-2-ol?
The InChIKey is RRLIOFNBBIKIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O/c1-4(2)3-5(10)6(7,8)9/h5,10H,1,3H2,2H3.
What are the key properties of 1,1,1-trifluoro-4-methylpent-4-en-2-ol?
1,1,1-trifluoro-4-methylpent-4-en-2-ol has a molecular weight of 154.13 g/mol, XLogP of 1.88, 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-4-methylpent-4-en-2-ol is sourced from PubChem (CID 79177366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).