tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate

C23H32F6O2 — CID 91737801

IUPACtetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(CC)OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C23H32F6O2/c1-3-5-6-7-8-9-10-11-12-13-18(4-2)31-21(30)19-16-17(22(24,25)26)14-15-20(19)23(27,28)29/h14-16,18H,3-13H2,1-2H3
InChIKeyUKZXHQIKELSELT-UHFFFAOYSA-N
MW454.50 g/mol
LogP8.58
Rot. Bonds13

About tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate

tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate (PubChem CID 91737801) has the molecular formula C23H32F6O2 and a molecular weight of 454.50 g/mol. Its IUPAC name is tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate
PubChem CID91737801
Molecular FormulaC23H32F6O2
Molecular Weight454.50 g/mol
Exact Mass454.23
IUPAC Nametetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCC(CC)OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C23H32F6O2/c1-3-5-6-7-8-9-10-11-12-13-18(4-2)31-21(30)19-16-17(22(24,25)26)14-15-20(19)23(27,28)29/h14-16,18H,3-13H2,1-2H3
InChIKeyUKZXHQIKELSELT-UHFFFAOYSA-N
XLogP8.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 58.58
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

tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731199
tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731137
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
tridecan-3-yl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91731120
tridecan-3-yl 2,4-difluorobenzoate
CID 91717391
pentadecan-3-yl 2,4-difluorobenzoate
CID 91717375
tetradecan-3-yl 2,4-difluorobenzoate
CID 91717394
dodecan-3-yl 2,5-difluorobenzoate
CID 91717408
tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731130

Frequently Asked Questions

What is the IUPAC name of tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate (CID 91737801) is tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate is CCCCCCCCCCCC(CC)OC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is UKZXHQIKELSELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6O2/c1-3-5-6-7-8-9-10-11-12-13-18(4-2)31-21(30)19-16-17(22(24,25)26)14-15-20(19)23(27,28)29/h14-16,18H,3-13H2,1-2H3.
What are the key properties of tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate?
tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 454.50 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 91737801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).