hexyl 4-fluoro-3-(trifluoromethyl)benzoate

C14H16F4O2 — CID 63839705

IUPAChexyl 4-fluoro-3-(trifluoromethyl)benzoate
SMILESCCCCCCOC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F4O2/c1-2-3-4-5-8-20-13(19)10-6-7-12(15)11(9-10)14(16,17)18/h6-7,9H,2-5,8H2,1H3
InChIKeyTVZJWYPFOLWJJV-UHFFFAOYSA-N
MW292.27 g/mol
LogP4.58
Rot. Bonds6

About hexyl 4-fluoro-3-(trifluoromethyl)benzoate

hexyl 4-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 63839705) has the molecular formula C14H16F4O2 and a molecular weight of 292.27 g/mol. Its IUPAC name is hexyl 4-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namehexyl 4-fluoro-3-(trifluoromethyl)benzoate
PubChem CID63839705
Molecular FormulaC14H16F4O2
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Namehexyl 4-fluoro-3-(trifluoromethyl)benzoate
SMILESCCCCCCOC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F4O2/c1-2-3-4-5-8-20-13(19)10-6-7-12(15)11(9-10)14(16,17)18/h6-7,9H,2-5,8H2,1H3
InChIKeyTVZJWYPFOLWJJV-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 54.58
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

heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
tetradecyl 3,4-difluorobenzoate
CID 91717371
tridecan-6-yl 4-fluoro-3-(trifluoromethyl)benzoate
CID 91731127
3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63840621
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738377

Frequently Asked Questions

What is the IUPAC name of hexyl 4-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of hexyl 4-fluoro-3-(trifluoromethyl)benzoate (CID 63839705) is hexyl 4-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for hexyl 4-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for hexyl 4-fluoro-3-(trifluoromethyl)benzoate is CCCCCCOC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of hexyl 4-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is TVZJWYPFOLWJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O2/c1-2-3-4-5-8-20-13(19)10-6-7-12(15)11(9-10)14(16,17)18/h6-7,9H,2-5,8H2,1H3.
What are the key properties of hexyl 4-fluoro-3-(trifluoromethyl)benzoate?
hexyl 4-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 292.27 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 63839705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).