ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol

C8H15F3O — CID 177017527

IUPACethane;5,5,5-trifluoro-2-methylidenepentan-1-ol
SMILESC=C(CO)CCC(F)(F)F.CC
InChIInChI=1S/C6H9F3O.C2H6/c1-5(4-10)2-3-6(7,8)9;1-2/h10H,1-4H2;1-2H3
InChIKeyJXPXNNPMEPQSGD-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.90
Rot. Bonds3

About ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol

ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol (PubChem CID 177017527) has the molecular formula C8H15F3O and a molecular weight of 184.20 g/mol. Its IUPAC name is ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol.

Molecular Properties

Compound Nameethane;5,5,5-trifluoro-2-methylidenepentan-1-ol
PubChem CID177017527
Molecular FormulaC8H15F3O
Molecular Weight184.20 g/mol
Exact Mass184.11
IUPAC Nameethane;5,5,5-trifluoro-2-methylidenepentan-1-ol
SMILESC=C(CO)CCC(F)(F)F.CC
InChIInChI=1S/C6H9F3O.C2H6/c1-5(4-10)2-3-6(7,8)9;1-2/h10H,1-4H2;1-2H3
InChIKeyJXPXNNPMEPQSGD-UHFFFAOYSA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.90
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 ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol?
The IUPAC name of ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol (CID 177017527) is ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol.
What is the SMILES notation for ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol?
The canonical SMILES for ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol is C=C(CO)CCC(F)(F)F.CC.
What is the InChIKey of ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol?
The InChIKey is JXPXNNPMEPQSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O.C2H6/c1-5(4-10)2-3-6(7,8)9;1-2/h10H,1-4H2;1-2H3.
What are the key properties of ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol?
ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol has a molecular weight of 184.20 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5,5,5-trifluoro-2-methylidenepentan-1-ol is sourced from PubChem (CID 177017527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).