propyl 2-(trifluoromethyl)nonanoate

C13H23F3O2 — CID 87943473

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

About propyl 2-(trifluoromethyl)nonanoate

propyl 2-(trifluoromethyl)nonanoate (PubChem CID 87943473) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is propyl 2-(trifluoromethyl)nonanoate.

Molecular Properties

Compound Namepropyl 2-(trifluoromethyl)nonanoate
PubChem CID87943473
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Namepropyl 2-(trifluoromethyl)nonanoate
SMILESCCCCCCCC(C(=O)OCCC)C(F)(F)F
InChIInChI=1S/C13H23F3O2/c1-3-5-6-7-8-9-11(13(14,15)16)12(17)18-10-4-2/h11H,3-10H2,1-2H3
InChIKeyXHSXPXNGKFZGSB-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

butyl 2-(trifluoromethyl)octanoate
CID 87943129
2-(trifluoromethyl)hexadecanoyl fluoride
CID 175023315
tetradecyl 2-tert-butylhexadecanoate
CID 174632732
propyl 2-propyldecanoate
CID 138561183
N,N-diethyl-2-(trifluoromethyl)decanamide
CID 87943520
N,N-diethyl-2-(trifluoromethyl)nonanamide
CID 87943381
propyl 2,3-dihydroxyoctadecanoate
CID 87250808
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
propyl 2-(methylamino)hexadecanoate
CID 174448846
dipropyl 2-heptylbutanedioate
CID 174805118
3-methylbutyl 2-decyl-3-hydroxy-3-octyltetradecanoate
CID 141460506
5-(trifluoromethyl)undecan-6-one
CID 14914268

Frequently Asked Questions

What is the IUPAC name of propyl 2-(trifluoromethyl)nonanoate?
The IUPAC name of propyl 2-(trifluoromethyl)nonanoate (CID 87943473) is propyl 2-(trifluoromethyl)nonanoate.
What is the SMILES notation for propyl 2-(trifluoromethyl)nonanoate?
The canonical SMILES for propyl 2-(trifluoromethyl)nonanoate is CCCCCCCC(C(=O)OCCC)C(F)(F)F.
What is the InChIKey of propyl 2-(trifluoromethyl)nonanoate?
The InChIKey is XHSXPXNGKFZGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-3-5-6-7-8-9-11(13(14,15)16)12(17)18-10-4-2/h11H,3-10H2,1-2H3.
What are the key properties of propyl 2-(trifluoromethyl)nonanoate?
propyl 2-(trifluoromethyl)nonanoate 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 propyl 2-(trifluoromethyl)nonanoate is sourced from PubChem (CID 87943473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).