1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol

C13H18F6O — CID 162551568

IUPAC1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol
SMILESCCCC1CC=CC1CCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O/c1-2-4-9-5-3-6-10(9)7-8-11(20,12(14,15)16)13(17,18)19/h3,6,9-10,20H,2,4-5,7-8H2,1H3
InChIKeyBRJISPYECVRGIX-UHFFFAOYSA-N
MW304.27 g/mol
LogP4.61
Rot. Bonds5

About 1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol

1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol (PubChem CID 162551568) has the molecular formula C13H18F6O and a molecular weight of 304.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol
PubChem CID162551568
Molecular FormulaC13H18F6O
Molecular Weight304.27 g/mol
Exact Mass304.13
IUPAC Name1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol
SMILESCCCC1CC=CC1CCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O/c1-2-4-9-5-3-6-10(9)7-8-11(20,12(14,15)16)13(17,18)19/h3,6,9-10,20H,2,4-5,7-8H2,1H3
InChIKeyBRJISPYECVRGIX-UHFFFAOYSA-N
XLogP4.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol (CID 162551568) is 1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol is CCCC1CC=CC1CCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol?
The InChIKey is BRJISPYECVRGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O/c1-2-4-9-5-3-6-10(9)7-8-11(20,12(14,15)16)13(17,18)19/h3,6,9-10,20H,2,4-5,7-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol?
1,1,1-trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol has a molecular weight of 304.27 g/mol, XLogP of 4.61, 5 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-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 162551568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).