heptyl 3,4-bis(trifluoromethyl)benzoate

C16H18F6O2 — CID 139714236

IUPACheptyl 3,4-bis(trifluoromethyl)benzoate
SMILESCCCCCCCOC(=O)c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F6O2/c1-2-3-4-5-6-9-24-14(23)11-7-8-12(15(17,18)19)13(10-11)16(20,21)22/h7-8,10H,2-6,9H2,1H3
InChIKeyDGJBLUFWOWUWGM-UHFFFAOYSA-N
MW356.31 g/mol
LogP5.85
Rot. Bonds7

About heptyl 3,4-bis(trifluoromethyl)benzoate

heptyl 3,4-bis(trifluoromethyl)benzoate (PubChem CID 139714236) has the molecular formula C16H18F6O2 and a molecular weight of 356.31 g/mol. Its IUPAC name is heptyl 3,4-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameheptyl 3,4-bis(trifluoromethyl)benzoate
PubChem CID139714236
Molecular FormulaC16H18F6O2
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Nameheptyl 3,4-bis(trifluoromethyl)benzoate
SMILESCCCCCCCOC(=O)c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F6O2/c1-2-3-4-5-6-9-24-14(23)11-7-8-12(15(17,18)19)13(10-11)16(20,21)22/h7-8,10H,2-6,9H2,1H3
InChIKeyDGJBLUFWOWUWGM-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

hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
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 2,5-bis(trifluoromethyl)benzoate
CID 91737728
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
tetradecyl 3,4-difluorobenzoate
CID 91717371
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
4-decoxycarbonylphthalic acid
CID 22757980

Frequently Asked Questions

What is the IUPAC name of heptyl 3,4-bis(trifluoromethyl)benzoate?
The IUPAC name of heptyl 3,4-bis(trifluoromethyl)benzoate (CID 139714236) is heptyl 3,4-bis(trifluoromethyl)benzoate.
What is the SMILES notation for heptyl 3,4-bis(trifluoromethyl)benzoate?
The canonical SMILES for heptyl 3,4-bis(trifluoromethyl)benzoate is CCCCCCCOC(=O)c1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of heptyl 3,4-bis(trifluoromethyl)benzoate?
The InChIKey is DGJBLUFWOWUWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O2/c1-2-3-4-5-6-9-24-14(23)11-7-8-12(15(17,18)19)13(10-11)16(20,21)22/h7-8,10H,2-6,9H2,1H3.
What are the key properties of heptyl 3,4-bis(trifluoromethyl)benzoate?
heptyl 3,4-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 3,4-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 139714236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).