(3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid

C12H22F3O3P — CID 66796530

IUPAC(3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid
SMILESCCCC(CC(F)(F)F)(C1CCCCC1)P(=O)(O)O
InChIInChI=1S/C12H22F3O3P/c1-2-8-11(19(16,17)18,9-12(13,14)15)10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H2,16,17,18)
InChIKeyCRKVXQNEOLIJEN-UHFFFAOYSA-N
MW302.27 g/mol
LogP4.24
Rot. Bonds5

About (3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid

(3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid (PubChem CID 66796530) has the molecular formula C12H22F3O3P and a molecular weight of 302.27 g/mol. Its IUPAC name is (3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid
PubChem CID66796530
Molecular FormulaC12H22F3O3P
Molecular Weight302.27 g/mol
Exact Mass302.13
IUPAC Name(3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid
SMILESCCCC(CC(F)(F)F)(C1CCCCC1)P(=O)(O)O
InChIInChI=1S/C12H22F3O3P/c1-2-8-11(19(16,17)18,9-12(13,14)15)10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H2,16,17,18)
InChIKeyCRKVXQNEOLIJEN-UHFFFAOYSA-N
XLogP4.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.24
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 (3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid?
The IUPAC name of (3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid (CID 66796530) is (3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid.
What is the SMILES notation for (3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid?
The canonical SMILES for (3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid is CCCC(CC(F)(F)F)(C1CCCCC1)P(=O)(O)O.
What is the InChIKey of (3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid?
The InChIKey is CRKVXQNEOLIJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3O3P/c1-2-8-11(19(16,17)18,9-12(13,14)15)10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H2,16,17,18).
What are the key properties of (3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid?
(3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid has a molecular weight of 302.27 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-1,1,1-trifluorohexan-3-yl)phosphonic acid is sourced from PubChem (CID 66796530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).