octan-4-yl 4-(trifluoromethyl)benzoate

C16H21F3O2 — CID 599182

IUPACoctan-4-yl 4-(trifluoromethyl)benzoate
SMILESCCCCC(CCC)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-3-5-7-14(6-4-2)21-15(20)12-8-10-13(11-9-12)16(17,18)19/h8-11,14H,3-7H2,1-2H3
InChIKeyNSJFUIBVLFRCKJ-UHFFFAOYSA-N
MW302.34 g/mol
LogP5.22
Rot. Bonds7

About octan-4-yl 4-(trifluoromethyl)benzoate

octan-4-yl 4-(trifluoromethyl)benzoate (PubChem CID 599182) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is octan-4-yl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameoctan-4-yl 4-(trifluoromethyl)benzoate
PubChem CID599182
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Nameoctan-4-yl 4-(trifluoromethyl)benzoate
SMILESCCCCC(CCC)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O2/c1-3-5-7-14(6-4-2)21-15(20)12-8-10-13(11-9-12)16(17,18)19/h8-11,14H,3-7H2,1-2H3
InChIKeyNSJFUIBVLFRCKJ-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.34
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze octan-4-yl 4-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octan-4-yl 4-(trifluoromethyl)benzoate?
The IUPAC name of octan-4-yl 4-(trifluoromethyl)benzoate (CID 599182) is octan-4-yl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for octan-4-yl 4-(trifluoromethyl)benzoate?
The canonical SMILES for octan-4-yl 4-(trifluoromethyl)benzoate is CCCCC(CCC)OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of octan-4-yl 4-(trifluoromethyl)benzoate?
The InChIKey is NSJFUIBVLFRCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-3-5-7-14(6-4-2)21-15(20)12-8-10-13(11-9-12)16(17,18)19/h8-11,14H,3-7H2,1-2H3.
What are the key properties of octan-4-yl 4-(trifluoromethyl)benzoate?
octan-4-yl 4-(trifluoromethyl)benzoate has a molecular weight of 302.34 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-4-yl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 599182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).