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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Related Compounds

1,1,1-Trifluoro-5-methylhex-5-en-3-ol
CID 53657552
1,1,1-Trifluoro-4,4-dimethyl-3-methylidenepentan-2-ol
CID 134335257
1-Fluoro-2,2-bis(fluoromethyl)hex-5-en-3-ol
CID 141050099
2,2,5-Trimethyl-5-hexen-3-ol
CID 3028617
7,7,7-Trifluoro-2-methylhept-1-en-4-ol
CID 79954238
1,1,1-Trifluoro-5-methyl-2-(trifluoromethyl)hex-5-en-3-ol
CID 103312563
4,4-Dimethyl-2-(trifluoromethyl)pent-1-en-3-ol
CID 130564618
1-(1-Methylcyclopropyl)-2-(trifluoromethyl)prop-2-en-1-ol
CID 130565135
2,2-Difluoro-5-methylhex-5-en-3-ol
CID 130943782
2,2,2-Trifluoro-1-(1-methyl-3-methylidenecyclobutyl)ethan-1-ol
CID 165950819
2,5,5-Trimethylocta-1,6,7-trien-4-ol
CID 3699416
2,5,5,8-Tetramethylnona-1,6,7-trien-4-ol
CID 13456442

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).