2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane

C8H12ClF6O2P — CID 141250491

IUPAC2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane
SMILESCC(CCl)OCP(=O)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H12ClF6O2P/c1-6(2-9)17-5-18(16,3-7(10,11)12)4-8(13,14)15/h6H,2-5H2,1H3
InChIKeySQOCEUOPBFVNHX-UHFFFAOYSA-N
MW320.60 g/mol
LogP4.08
Rot. Bonds6

About 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane

2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane (PubChem CID 141250491) has the molecular formula C8H12ClF6O2P and a molecular weight of 320.60 g/mol. Its IUPAC name is 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane.

Molecular Properties

Compound Name2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane
PubChem CID141250491
Molecular FormulaC8H12ClF6O2P
Molecular Weight320.60 g/mol
Exact Mass320.02
IUPAC Name2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane
SMILESCC(CCl)OCP(=O)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H12ClF6O2P/c1-6(2-9)17-5-18(16,3-7(10,11)12)4-8(13,14)15/h6H,2-5H2,1H3
InChIKeySQOCEUOPBFVNHX-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-chloro-2-[di(propan-2-yl)phosphorylmethoxy]propane
CID 141131138
2-diethylphosphoryl-1,1,1-trifluoroethane
CID 87128168
2-[ethyl(2,2,2-trifluoroethyl)phosphoryl]-1,1,1-trifluoroethane
CID 118247609
tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
(2R)-1-chloro-2-[(2R)-1-chloropropan-2-yl]oxypropane
CID 6931072
9-[2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]propyl]-6-(2-methylsulfanylphenyl)sulfanylpurin-2-amine
CID 141250483
[[(2R)-1-aminopropan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethyl)phosphoryl]methyl propan-2-yl carbonate
CID 141337783
2-chloro-1,1,1-trifluoroethane;2-methylpropane
CID 161109938
1-chloro-1-(1-chloropropan-2-yloxy)propan-2-ol
CID 174498217
1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane
CID 13134372
1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane
CID 106706535
lithium 2-(2,2,2-trifluoroethoxy)propan-1-olate
CID 175980024

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane?
The IUPAC name of 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane (CID 141250491) is 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane.
What is the SMILES notation for 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane?
The canonical SMILES for 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane is CC(CCl)OCP(=O)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane?
The InChIKey is SQOCEUOPBFVNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF6O2P/c1-6(2-9)17-5-18(16,3-7(10,11)12)4-8(13,14)15/h6H,2-5H2,1H3.
What are the key properties of 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane?
2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane has a molecular weight of 320.60 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,2,2-trifluoroethyl)phosphorylmethoxy]-1-chloropropane is sourced from PubChem (CID 141250491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).