1,1,1-trifluorohex-3-en-3-ylphosphonic acid

C6H10F3O3P — CID 123754543

IUPAC1,1,1-trifluorohex-3-en-3-ylphosphonic acid
SMILESCCC=C(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C6H10F3O3P/c1-2-3-5(13(10,11)12)4-6(7,8)9/h3H,2,4H2,1H3,(H2,10,11,12)
InChIKeyRDGZCTNFYGEWAH-UHFFFAOYSA-N
MW218.11 g/mol
LogP2.41
Rot. Bonds3

About 1,1,1-trifluorohex-3-en-3-ylphosphonic acid

1,1,1-trifluorohex-3-en-3-ylphosphonic acid (PubChem CID 123754543) has the molecular formula C6H10F3O3P and a molecular weight of 218.11 g/mol. Its IUPAC name is 1,1,1-trifluorohex-3-en-3-ylphosphonic acid.

Molecular Properties

Compound Name1,1,1-trifluorohex-3-en-3-ylphosphonic acid
PubChem CID123754543
Molecular FormulaC6H10F3O3P
Molecular Weight218.11 g/mol
Exact Mass218.03
IUPAC Name1,1,1-trifluorohex-3-en-3-ylphosphonic acid
SMILESCCC=C(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C6H10F3O3P/c1-2-3-5(13(10,11)12)4-6(7,8)9/h3H,2,4H2,1H3,(H2,10,11,12)
InChIKeyRDGZCTNFYGEWAH-UHFFFAOYSA-N
XLogP2.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hex-3-ene
CID 146174874
3,5,5,5-tetrafluoropent-2-en-2-ylphosphonic acid
CID 154509952
N-ethyl-3,3,3-trifluoro-N-(2,2,2-trifluoroethyl)propanamide;phosphoric acid
CID 118123540
5,5,5-trifluoropent-1-en-3-one
CID 12622108
ethyl (E)-5,5,5-trifluoro-2-iodo-3-methylpent-2-enoate
CID 172820784
S-ethyl 3,3,3-trifluoropropanethioate
CID 19101953
(Z)-1,1,1-trifluoro-2-methylpent-2-ene
CID 58901116
(4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid
CID 87843365
(Z)-1,1,1-trifluoro-5-methoxyhex-4-en-3-one
CID 162622966
(E)-5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoic acid
CID 172855381
ethyl(4,4,4-trifluorobut-1-enyl)phosphinic acid
CID 154509979
(2Z,4Z,6E)-4-ethyl-6-(2,2,2-trifluoroethyl)nona-2,4,6-triene
CID 178040675

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorohex-3-en-3-ylphosphonic acid?
The IUPAC name of 1,1,1-trifluorohex-3-en-3-ylphosphonic acid (CID 123754543) is 1,1,1-trifluorohex-3-en-3-ylphosphonic acid.
What is the SMILES notation for 1,1,1-trifluorohex-3-en-3-ylphosphonic acid?
The canonical SMILES for 1,1,1-trifluorohex-3-en-3-ylphosphonic acid is CCC=C(CC(F)(F)F)P(=O)(O)O.
What is the InChIKey of 1,1,1-trifluorohex-3-en-3-ylphosphonic acid?
The InChIKey is RDGZCTNFYGEWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3O3P/c1-2-3-5(13(10,11)12)4-6(7,8)9/h3H,2,4H2,1H3,(H2,10,11,12).
What are the key properties of 1,1,1-trifluorohex-3-en-3-ylphosphonic acid?
1,1,1-trifluorohex-3-en-3-ylphosphonic acid has a molecular weight of 218.11 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorohex-3-en-3-ylphosphonic acid is sourced from PubChem (CID 123754543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).