[1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid

C12H21F4O3P — CID 66796861

IUPAC[1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid
SMILESCCCC(CC(F)(F)F)(C1CCCCC1F)P(=O)(O)O
InChIInChI=1S/C12H21F4O3P/c1-2-7-11(20(17,18)19,8-12(14,15)16)9-5-3-4-6-10(9)13/h9-10H,2-8H2,1H3,(H2,17,18,19)
InChIKeySKTRVBSMGYTILX-UHFFFAOYSA-N
MW320.26 g/mol
LogP4.18
Rot. Bonds5

About [1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid

[1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid (PubChem CID 66796861) has the molecular formula C12H21F4O3P and a molecular weight of 320.26 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid
PubChem CID66796861
Molecular FormulaC12H21F4O3P
Molecular Weight320.26 g/mol
Exact Mass320.12
IUPAC Name[1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid
SMILESCCCC(CC(F)(F)F)(C1CCCCC1F)P(=O)(O)O
InChIInChI=1S/C12H21F4O3P/c1-2-7-11(20(17,18)19,8-12(14,15)16)9-5-3-4-6-10(9)13/h9-10H,2-8H2,1H3,(H2,17,18,19)
InChIKeySKTRVBSMGYTILX-UHFFFAOYSA-N
XLogP4.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid?
The IUPAC name of [1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid (CID 66796861) is [1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid.
What is the SMILES notation for [1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid?
The canonical SMILES for [1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid is CCCC(CC(F)(F)F)(C1CCCCC1F)P(=O)(O)O.
What is the InChIKey of [1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid?
The InChIKey is SKTRVBSMGYTILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F4O3P/c1-2-7-11(20(17,18)19,8-12(14,15)16)9-5-3-4-6-10(9)13/h9-10H,2-8H2,1H3,(H2,17,18,19).
What are the key properties of [1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid?
[1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid has a molecular weight of 320.26 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-(2-fluorocyclohexyl)hexan-3-yl]phosphonic acid is sourced from PubChem (CID 66796861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).