[2-(trifluoromethyl)phenyl] 2-propylheptanoate

C17H23F3O2 — CID 150187498

IUPAC[2-(trifluoromethyl)phenyl] 2-propylheptanoate
SMILESCCCCCC(CCC)C(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-3-5-6-10-13(9-4-2)16(21)22-15-12-8-7-11-14(15)17(18,19)20/h7-8,11-13H,3-6,9-10H2,1-2H3
InChIKeyFMSROHHZXBHSJG-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.61
Rot. Bonds8

About [2-(trifluoromethyl)phenyl] 2-propylheptanoate

[2-(trifluoromethyl)phenyl] 2-propylheptanoate (PubChem CID 150187498) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 2-propylheptanoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 2-propylheptanoate
PubChem CID150187498
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name[2-(trifluoromethyl)phenyl] 2-propylheptanoate
SMILESCCCCCC(CCC)C(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-3-5-6-10-13(9-4-2)16(21)22-15-12-8-7-11-14(15)17(18,19)20/h7-8,11-13H,3-6,9-10H2,1-2H3
InChIKeyFMSROHHZXBHSJG-UHFFFAOYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
(2-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
octyl [2-(trifluoromethyl)phenyl] carbonate
CID 154202419
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976
1-(trifluoromethyl)-2-undecan-2-yloxybenzene
CID 150002093
1-nonan-2-yloxy-2-(trifluoromethyl)benzene
CID 130445178
tert-butyl 2-propyldecanoate
CID 141018568

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 2-propylheptanoate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 2-propylheptanoate (CID 150187498) is [2-(trifluoromethyl)phenyl] 2-propylheptanoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 2-propylheptanoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 2-propylheptanoate is CCCCCC(CCC)C(=O)Oc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 2-propylheptanoate?
The InChIKey is FMSROHHZXBHSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-3-5-6-10-13(9-4-2)16(21)22-15-12-8-7-11-14(15)17(18,19)20/h7-8,11-13H,3-6,9-10H2,1-2H3.
What are the key properties of [2-(trifluoromethyl)phenyl] 2-propylheptanoate?
[2-(trifluoromethyl)phenyl] 2-propylheptanoate has a molecular weight of 316.36 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 2-propylheptanoate is sourced from PubChem (CID 150187498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).