3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane

C9H16ClF3O — CID 66036764

IUPAC3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCCC(C)(CCl)CCOCC(F)(F)F
InChIInChI=1S/C9H16ClF3O/c1-3-8(2,6-10)4-5-14-7-9(11,12)13/h3-7H2,1-2H3
InChIKeyQHZVGAYPUDMDSC-UHFFFAOYSA-N
MW232.67 g/mol
LogP3.61
Rot. Bonds6

About 3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane

3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane (PubChem CID 66036764) has the molecular formula C9H16ClF3O and a molecular weight of 232.67 g/mol. Its IUPAC name is 3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane
PubChem CID66036764
Molecular FormulaC9H16ClF3O
Molecular Weight232.67 g/mol
Exact Mass232.08
IUPAC Name3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCCC(C)(CCl)CCOCC(F)(F)F
InChIInChI=1S/C9H16ClF3O/c1-3-8(2,6-10)4-5-14-7-9(11,12)13/h3-7H2,1-2H3
InChIKeyQHZVGAYPUDMDSC-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane
CID 66059966
1-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine
CID 65024834
1,1,1-triethoxy-3-(2,2,2-trifluoroethoxy)propane
CID 103150210
2-methyl-2-(2,2,2-trifluoroethoxymethyl)butan-1-amine
CID 106705978
1,1,1-trifluoro-2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethane
CID 87282326
2,2-difluoro-1-[2-(2,2,2-trifluoroethoxy)ethoxy]propane
CID 175613997
1-[2-(2,2-difluoropropoxy)ethoxy]-3,3-difluorobutane
CID 175614014
3,3-difluoro-1-propoxybutane
CID 118261285
2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide
CID 65249067
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
1-chloro-2-(chloromethyl)-2-methyl-4-(2-methylpropoxy)butane
CID 106459785
2,2-diethyl-N-propyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62724048

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane (CID 66036764) is 3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane is CCC(C)(CCl)CCOCC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is QHZVGAYPUDMDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF3O/c1-3-8(2,6-10)4-5-14-7-9(11,12)13/h3-7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane?
3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 232.67 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 66036764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).