ethane;2,2,2-trifluoroethyl tetradecanoate

C18H35F3O2 — CID 153334171

IUPACethane;2,2,2-trifluoroethyl tetradecanoate
SMILESCC.CCCCCCCCCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C16H29F3O2.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(20)21-14-16(17,18)19;1-2/h2-14H2,1H3;1-2H3
InChIKeyIKHNWVNCMUXDHG-UHFFFAOYSA-N
MW340.47 g/mol
LogP6.82
Rot. Bonds13

About ethane;2,2,2-trifluoroethyl tetradecanoate

ethane;2,2,2-trifluoroethyl tetradecanoate (PubChem CID 153334171) has the molecular formula C18H35F3O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethane;2,2,2-trifluoroethyl tetradecanoate.

Molecular Properties

Compound Nameethane;2,2,2-trifluoroethyl tetradecanoate
PubChem CID153334171
Molecular FormulaC18H35F3O2
Molecular Weight340.47 g/mol
Exact Mass340.26
IUPAC Nameethane;2,2,2-trifluoroethyl tetradecanoate
SMILESCC.CCCCCCCCCCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C16H29F3O2.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(20)21-14-16(17,18)19;1-2/h2-14H2,1H3;1-2H3
InChIKeyIKHNWVNCMUXDHG-UHFFFAOYSA-N
XLogP6.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoroethyl tetradecanoate?
The IUPAC name of ethane;2,2,2-trifluoroethyl tetradecanoate (CID 153334171) is ethane;2,2,2-trifluoroethyl tetradecanoate.
What is the SMILES notation for ethane;2,2,2-trifluoroethyl tetradecanoate?
The canonical SMILES for ethane;2,2,2-trifluoroethyl tetradecanoate is CC.CCCCCCCCCCCCCC(=O)OCC(F)(F)F.
What is the InChIKey of ethane;2,2,2-trifluoroethyl tetradecanoate?
The InChIKey is IKHNWVNCMUXDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O2.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(20)21-14-16(17,18)19;1-2/h2-14H2,1H3;1-2H3.
What are the key properties of ethane;2,2,2-trifluoroethyl tetradecanoate?
ethane;2,2,2-trifluoroethyl tetradecanoate has a molecular weight of 340.47 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,2-trifluoroethyl tetradecanoate is sourced from PubChem (CID 153334171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).