1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane

C8H13Cl2F3O — CID 79447837

IUPAC1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane
SMILESFC(F)(F)COCCCC(CCl)CCl
InChIInChI=1S/C8H13Cl2F3O/c9-4-7(5-10)2-1-3-14-6-8(11,12)13/h7H,1-6H2
InChIKeySMZGKRJPNIARDF-UHFFFAOYSA-N
MW253.09 g/mol
LogP3.44
Rot. Bonds7

About 1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane

1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane (PubChem CID 79447837) has the molecular formula C8H13Cl2F3O and a molecular weight of 253.09 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane
PubChem CID79447837
Molecular FormulaC8H13Cl2F3O
Molecular Weight253.09 g/mol
Exact Mass252.03
IUPAC Name1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane
SMILESFC(F)(F)COCCCC(CCl)CCl
InChIInChI=1S/C8H13Cl2F3O/c9-4-7(5-10)2-1-3-14-6-8(11,12)13/h7H,1-6H2
InChIKeySMZGKRJPNIARDF-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 53.44
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

1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
4-bromo-1-(2,2,2-trifluoroethoxy)pentane
CID 54772582
6-(2,2,2-trifluoroethoxy)hexan-3-amine
CID 61490622
2-amino-5-(2,2,2-trifluoroethoxy)pentan-1-ol
CID 64571795
1,1,1-trifluoro-2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethane
CID 87282326
7-methyl-1-(2,2,2-trifluoroethoxy)octan-4-ol
CID 115000197
1-methoxy-6-(2,2,2-trifluoroethoxy)hexan-3-amine
CID 115003130
6-methyl-1-(2,2,2-trifluoroethoxy)heptan-4-amine
CID 62599900
1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane
CID 66059966
3-ethyl-1-(2,2,2-trifluoroethoxy)pentane
CID 126543060
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
4-[2-(2-butoxyethoxy)ethoxy]-1-chloro-2-(chloromethyl)butane
CID 113427643

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane (CID 79447837) is 1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane is FC(F)(F)COCCCC(CCl)CCl.
What is the InChIKey of 1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is SMZGKRJPNIARDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl2F3O/c9-4-7(5-10)2-1-3-14-6-8(11,12)13/h7H,1-6H2.
What are the key properties of 1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane?
1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 253.09 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 79447837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).