heptyl 2,3-bis(trifluoromethyl)benzoate

C16H18F6O2 — CID 139714224

IUPACheptyl 2,3-bis(trifluoromethyl)benzoate
SMILESCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C16H18F6O2/c1-2-3-4-5-6-10-24-14(23)11-8-7-9-12(15(17,18)19)13(11)16(20,21)22/h7-9H,2-6,10H2,1H3
InChIKeyIWWPEQZWYGSIFR-UHFFFAOYSA-N
MW356.31 g/mol
LogP5.85
Rot. Bonds7

About heptyl 2,3-bis(trifluoromethyl)benzoate

heptyl 2,3-bis(trifluoromethyl)benzoate (PubChem CID 139714224) has the molecular formula C16H18F6O2 and a molecular weight of 356.31 g/mol. Its IUPAC name is heptyl 2,3-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameheptyl 2,3-bis(trifluoromethyl)benzoate
PubChem CID139714224
Molecular FormulaC16H18F6O2
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Nameheptyl 2,3-bis(trifluoromethyl)benzoate
SMILESCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C16H18F6O2/c1-2-3-4-5-6-10-24-14(23)11-8-7-9-12(15(17,18)19)13(11)16(20,21)22/h7-9H,2-6,10H2,1H3
InChIKeyIWWPEQZWYGSIFR-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.31
LogP ≤ 55.85
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

tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714

Frequently Asked Questions

What is the IUPAC name of heptyl 2,3-bis(trifluoromethyl)benzoate?
The IUPAC name of heptyl 2,3-bis(trifluoromethyl)benzoate (CID 139714224) is heptyl 2,3-bis(trifluoromethyl)benzoate.
What is the SMILES notation for heptyl 2,3-bis(trifluoromethyl)benzoate?
The canonical SMILES for heptyl 2,3-bis(trifluoromethyl)benzoate is CCCCCCCOC(=O)c1cccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of heptyl 2,3-bis(trifluoromethyl)benzoate?
The InChIKey is IWWPEQZWYGSIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O2/c1-2-3-4-5-6-10-24-14(23)11-8-7-9-12(15(17,18)19)13(11)16(20,21)22/h7-9H,2-6,10H2,1H3.
What are the key properties of heptyl 2,3-bis(trifluoromethyl)benzoate?
heptyl 2,3-bis(trifluoromethyl)benzoate has a molecular weight of 356.31 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2,3-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 139714224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).