butyl 2-(trifluoromethyl)octanoate

C13H23F3O2 — CID 87943129

IUPACbutyl 2-(trifluoromethyl)octanoate
SMILESCCCCCCC(C(=O)OCCCC)C(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-3-5-7-8-9-11(13(14,15)16)12(17)18-10-6-4-2/h11H,3-10H2,1-2H3
InChIKeyDFSQXPOUCIVUFI-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.48
Rot. Bonds9

About butyl 2-(trifluoromethyl)octanoate

butyl 2-(trifluoromethyl)octanoate (PubChem CID 87943129) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is butyl 2-(trifluoromethyl)octanoate.

Molecular Properties

Compound Namebutyl 2-(trifluoromethyl)octanoate
PubChem CID87943129
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Namebutyl 2-(trifluoromethyl)octanoate
SMILESCCCCCCC(C(=O)OCCCC)C(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-3-5-7-8-9-11(13(14,15)16)12(17)18-10-6-4-2/h11H,3-10H2,1-2H3
InChIKeyDFSQXPOUCIVUFI-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.48
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

propyl 2-(trifluoromethyl)nonanoate
CID 87943473
tetradecyl 2-tert-butylhexadecanoate
CID 174632732
2-(trifluoromethyl)hexadecanoyl fluoride
CID 175023315
butyl 3,3,3-trifluoro-2-hexoxypropanoate
CID 22913455
tributyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 155672498
butyl 2-methyloctanoate
CID 54180722
butyl 2-butyldocosanoate
CID 175080024
hexadecyl 2-ethyldecanoate
CID 22665192
decyl 2-ethyldecanoate
CID 22665194
N,N-diethyl-2-(trifluoromethyl)decanamide
CID 87943520
N,N-diethyl-2-(trifluoromethyl)nonanamide
CID 87943381
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of butyl 2-(trifluoromethyl)octanoate?
The IUPAC name of butyl 2-(trifluoromethyl)octanoate (CID 87943129) is butyl 2-(trifluoromethyl)octanoate.
What is the SMILES notation for butyl 2-(trifluoromethyl)octanoate?
The canonical SMILES for butyl 2-(trifluoromethyl)octanoate is CCCCCCC(C(=O)OCCCC)C(F)(F)F.
What is the InChIKey of butyl 2-(trifluoromethyl)octanoate?
The InChIKey is DFSQXPOUCIVUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-3-5-7-8-9-11(13(14,15)16)12(17)18-10-6-4-2/h11H,3-10H2,1-2H3.
What are the key properties of butyl 2-(trifluoromethyl)octanoate?
butyl 2-(trifluoromethyl)octanoate has a molecular weight of 268.32 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(trifluoromethyl)octanoate is sourced from PubChem (CID 87943129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).