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

C9H16ClF3O — CID 66059966

IUPAC1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)(CCl)CCCOCC(F)(F)F
InChIInChI=1S/C9H16ClF3O/c1-8(2,6-10)4-3-5-14-7-9(11,12)13/h3-7H2,1-2H3
InChIKeyBMMBHRHJOZXLQO-UHFFFAOYSA-N
MW232.67 g/mol
LogP3.61
Rot. Bonds6

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

1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane (PubChem CID 66059966) has the molecular formula C9H16ClF3O and a molecular weight of 232.67 g/mol. Its IUPAC name is 1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane
PubChem CID66059966
Molecular FormulaC9H16ClF3O
Molecular Weight232.67 g/mol
Exact Mass232.08
IUPAC Name1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)(CCl)CCCOCC(F)(F)F
InChIInChI=1S/C9H16ClF3O/c1-8(2,6-10)4-3-5-14-7-9(11,12)13/h3-7H2,1-2H3
InChIKeyBMMBHRHJOZXLQO-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

N,2,2-trimethyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62723721
1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
2,2-dimethyl-N-propyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 55106975
4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine
CID 106140442
3-(chloromethyl)-3-methyl-1-(2,2,2-trifluoroethoxy)pentane
CID 66036764
1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane
CID 82790057
1-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-2-amine
CID 65024834
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103899562
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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane (CID 66059966) is 1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane is CC(C)(CCl)CCCOCC(F)(F)F.
What is the InChIKey of 1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is BMMBHRHJOZXLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF3O/c1-8(2,6-10)4-3-5-14-7-9(11,12)13/h3-7H2,1-2H3.
What are the key properties of 1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane?
1-chloro-2,2-dimethyl-5-(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 1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 66059966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).