1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol

C9H15F3O — CID 21453510

IUPAC1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol
SMILESC=C(C)CC(O)C(CF)(CF)CF
InChIInChI=1S/C9H15F3O/c1-7(2)3-8(13)9(4-10,5-11)6-12/h8,13H,1,3-6H2,2H3
InChIKeyBDHRBUIGRIGEKW-UHFFFAOYSA-N
MW196.21 g/mol
LogP2.21
Rot. Bonds6

About 1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol

1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol (PubChem CID 21453510) has the molecular formula C9H15F3O and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol.

Molecular Properties

Compound Name1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol
PubChem CID21453510
Molecular FormulaC9H15F3O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol
SMILESC=C(C)CC(O)C(CF)(CF)CF
InChIInChI=1S/C9H15F3O/c1-7(2)3-8(13)9(4-10,5-11)6-12/h8,13H,1,3-6H2,2H3
InChIKeyBDHRBUIGRIGEKW-UHFFFAOYSA-N
XLogP2.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.21
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-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol?
The IUPAC name of 1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol (CID 21453510) is 1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol.
What is the SMILES notation for 1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol?
The canonical SMILES for 1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol is C=C(C)CC(O)C(CF)(CF)CF.
What is the InChIKey of 1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol?
The InChIKey is BDHRBUIGRIGEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O/c1-7(2)3-8(13)9(4-10,5-11)6-12/h8,13H,1,3-6H2,2H3.
What are the key properties of 1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol?
1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol has a molecular weight of 196.21 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,2-bis(fluoromethyl)-5-methylhex-5-en-3-ol is sourced from PubChem (CID 21453510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).