[2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid

C9H15F4O3P — CID 66796815

IUPAC[2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid
SMILESCC1(F)CCCCC1(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C9H15F4O3P/c1-7(10)4-2-3-5-8(7,17(14,15)16)6-9(11,12)13/h2-6H2,1H3,(H2,14,15,16)
InChIKeyIJYMJFINCVNMLX-UHFFFAOYSA-N
MW278.18 g/mol
LogP3.16
Rot. Bonds2

About [2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid

[2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid (PubChem CID 66796815) has the molecular formula C9H15F4O3P and a molecular weight of 278.18 g/mol. Its IUPAC name is [2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid.

Molecular Properties

Compound Name[2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid
PubChem CID66796815
Molecular FormulaC9H15F4O3P
Molecular Weight278.18 g/mol
Exact Mass278.07
IUPAC Name[2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid
SMILESCC1(F)CCCCC1(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C9H15F4O3P/c1-7(10)4-2-3-5-8(7,17(14,15)16)6-9(11,12)13/h2-6H2,1H3,(H2,14,15,16)
InChIKeyIJYMJFINCVNMLX-UHFFFAOYSA-N
XLogP3.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 53.16
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

[1,2-bis(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid
CID 87155145
[2,2,6,6-tetramethyl-4,4-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid
CID 140667522
(1-methylcyclohexyl)phosphonic acid
CID 154345979
tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
CID 177311829
[1-(2,2,2-trifluoroethyl)cyclopentyl]methanol
CID 131010290
1-(2,2,2-trifluoroethyl)cyclopentan-1-amine
CID 82413873
[2-ethyl-2,3-bis(2,2,2-trifluoroethyl)piperidin-1-yl]phosphonic acid
CID 140667519
[2-ethyl-1-(2,2,2-trifluoroethyl)cyclohexyl]-dioxido-oxo-λ5-phosphane
CID 154078614
3,5,5,5-tetrafluoropent-2-en-2-ylphosphonic acid
CID 154509952
1-(2,2,2-trifluoroethyl)cyclooctan-1-amine
CID 130515486
3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde
CID 131142601
ethoxy-[2-(1-fluorocyclopentyl)-2-oxoethyl]phosphinic acid
CID 88617051

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid?
The IUPAC name of [2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid (CID 66796815) is [2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid.
What is the SMILES notation for [2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid?
The canonical SMILES for [2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid is CC1(F)CCCCC1(CC(F)(F)F)P(=O)(O)O.
What is the InChIKey of [2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid?
The InChIKey is IJYMJFINCVNMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F4O3P/c1-7(10)4-2-3-5-8(7,17(14,15)16)6-9(11,12)13/h2-6H2,1H3,(H2,14,15,16).
What are the key properties of [2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid?
[2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid has a molecular weight of 278.18 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-2-methyl-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid is sourced from PubChem (CID 66796815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).